Cas no 165197-71-7 (3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel-)
3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel- Chemical and Physical Properties
Names and Identifiers
-
- 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel-
- Cleroindicin E
- (?à)-Cleroindicin E
- 3a,6(4H)-Benzofurandiol, hexahydro-, (3aa,6a,7aa)-
- 3a,6(4H)-Benzofurandiol,hexahydro-, (3aa,6a,7aa)-(?à)-
- ()-Cleroindicin E
- 3a,6(4H)-Benzofurandiol, hexahydro-, (3a,6,7a)-()-; rel-(3aR,6R,7aS)-Hexahydro-3a,6(4H)-benzofurandiol
- HY-N3601
- ( inverted exclamation markA)-Cleroindicin E
- 165197-71-7
- FS-10459
- (3aS,6S,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol
- AKOS032962179
- CS-0023921
- CID 91895369
-
- Inchi: 1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7+,8-/m0/s1
- InChI Key: BMCMOTVWVYIGFM-RNJXMRFFSA-N
- SMILES: O1CC[C@]2(CC[C@@H](C[C@@H]12)O)O
Computed Properties
- Exact Mass: 158.09400
- Monoisotopic Mass: 158.094
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 159
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 49.7A^2
- XLogP3: -0.3
Experimental Properties
- Color/Form: Oil
- Density: 1.3±0.1 g/cm3
- Boiling Point: 315.5±37.0 °C at 760 mmHg
- Flash Point: 144.6±26.5 °C
- PSA: 49.69000
- LogP: 0.05120
- Vapor Pressure: 0.0±1.5 mmHg at 25°C
3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel- Security Information
- Hazard Statement: H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement: P264+P280+P305+P351+P338+P337+P313
- Safety Instruction: H303+H313+H333
- Storage Condition:Store at 4 ℃, better at -4 ℃
3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel- Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI TAO SHU Biotechnology Co., Ltd. | TN3679-1 mg |
Cleroindicin E |
165197-71-7 | 1mg |
¥2435.00 | 2022-04-26 | ||
| TargetMol Chemicals | TN3679-5 mg |
Cleroindicin E |
165197-71-7 | 98% | 5mg |
¥ 3,330 | 2023-07-11 | |
| TargetMol Chemicals | TN3679-1 mL * 10 mM (in DMSO) |
Cleroindicin E |
165197-71-7 | 98% | 1 mL * 10 mM (in DMSO) |
¥ 3430 | 2023-09-15 | |
| TargetMol Chemicals | TN3679-5mg |
Cleroindicin E |
165197-71-7 | 5mg |
¥ 3330 | 2024-07-20 | ||
| A2B Chem LLC | AE93446-5mg |
Cleroindicin E |
165197-71-7 | 98.0% | 5mg |
$594.00 | 2024-04-20 | |
| TargetMol Chemicals | TN3679-1 ml * 10 mm |
Cleroindicin E |
165197-71-7 | 1 ml * 10 mm |
¥ 3430 | 2024-07-20 |
3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel- Related Literature
-
Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
-
Veluru Jagadeesh babu,Sesha Vempati RSC Adv., 2015,5, 66367-66375
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
Additional information on 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel-
Introduction to 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel and Its Significance in Modern Chemical Biology
The compound with the CAS number 165197-71-7, identified as 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel, represents a fascinating molecule in the realm of chemical biology. This tricyclic lactone derivative has garnered attention due to its unique structural features and potential biological activities. The benzofuran core, combined with a hexahydro structure, suggests a high degree of molecular complexity that may contribute to its pharmacological properties. This introduction delves into the structural characteristics, synthetic pathways, and the latest research findings associated with this compound.
Structurally, 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel is characterized by a benzofuran ring system substituted with hydroxyl groups at the 3a and 6 positions. The hexahydro moiety indicates the presence of a saturated six-membered ring fused to the benzofuran core. The stereochemistry specified as (3aR,6R,7aS)-rel highlights the precise three-dimensional arrangement of substituents around key chiral centers. Such stereochemical specificity is crucial in determining the biological activity of molecules, particularly in drug development.
The synthesis of 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel involves multi-step organic transformations that require careful optimization to achieve high yields and enantiomeric purity. One common approach involves the construction of the benzofuran scaffold followed by functionalization at the 3a and 6 positions. The introduction of the hexahydro ring typically employs catalytic hydrogenation or other cyclization techniques. Recent advances in asymmetric synthesis have enabled more efficient and scalable production methods for such complex molecules.
Recent research has begun to explore the potential biological activities of 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel. Studies have indicated that this compound exhibits promising properties as an inhibitor of certain enzymes involved in inflammatory pathways. The hydroxyl groups on the benzofuran ring are thought to interact with specific residues in target proteins, modulating their activity. This has led to investigations into its potential therapeutic applications in conditions such as arthritis and inflammatory bowel disease.
In addition to its enzymatic inhibitory effects, 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel has shown interesting interactions with cellular receptors. Preliminary data suggest that it may bind to certain G-protein coupled receptors (GPCRs), influencing signaling pathways that regulate pain perception and immune responses. These findings are particularly intriguing given the growing interest in GPCR-targeted therapies for treating chronic diseases. Further studies are needed to elucidate the exact mechanisms of action and to identify potential side effects.
The synthetic accessibility of 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel also makes it a valuable scaffold for drug discovery programs. By modifying its structure through chemical libraries or combinatorial chemistry approaches, researchers can generate novel derivatives with enhanced biological activity or improved pharmacokinetic properties. This flexibility allows for rapid screening and optimization of lead compounds for various therapeutic indications.
Computational modeling and molecular dynamics simulations have played a crucial role in understanding the interactions between 3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel and its biological targets. These techniques provide insights into binding affinities and enzyme kinetics at an atomic level. By integrating experimental data with computational predictions, scientists can design more effective derivatives with tailored properties. This interdisciplinary approach is becoming increasingly important in modern drug development.
The future prospects for 3a,6(4H)-Benzofurandiol(hexahydro-)benzofurando-l-ol, as it is sometimes referred to informally among researchers, are promising. Ongoing clinical trials are evaluating its efficacy in treating inflammatory conditions by targeting specific molecular pathways. Additionally,preclinical studies are exploring its potential role in neurodegenerative diseases where modulation of GPCR signaling may offer therapeutic benefits.
In conclusion, 165197-71-7 represents a significant compound in chemical biology due to its unique structure and potential biological activities。 Its synthesis,stereochemistry,and pharmacological properties continue to be areas of active research。 As our understanding of molecular interactions advances,compounds like this will play an increasingly important role in developing novel therapeutics for human diseases。 The combination of synthetic chemistry,biological assays,and computational modeling will be essential in unlocking their full potential。
165197-71-7 (3a,6(4H)-Benzofurandiol,hexahydro-, (3aR,6R,7aS)-rel-) Related Products
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
- 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
- 89640-58-4(2-Iodo-4-nitrophenylhydrazine)
- 1449132-38-0(3-Fluoro-5-(2-fluoro-5-methylbenzylcarbamoyl)benzeneboronic acid)
- 2034271-14-0(2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide)