Cas no 51771-52-9 (Simmondsin)
Simmondsin structure
Product Name:Simmondsin
CAS No:51771-52-9
MF:C16H25NO9
MW:375.371005773544
CID:373714
Update Time:2025-07-29
Simmondsin Chemical and Physical Properties
Names and Identifiers
-
- Acetonitrile,2-[(2S,3R,4S,6R)-6-(b-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-, (2Z)-
- (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
- SIMMONDSIN
- SIMMONDSIN(P)
- Simmondsin
-
- Inchi： 1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1
- InChI Key： KURSRHBVYUACKS-XGYNEUJOSA-N
- SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1/C(=C\C#N)/[C@@H]([C@H]([C@H](C1)OC)OC)O
Computed Properties
- Exact Mass: 375.15300
- Monoisotopic Mass: 375.152931
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 26
- Rotatable Bond Count: 5
- Complexity: 547
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 162
Experimental Properties
- Density: 1.45
- Boiling Point: 637.5°Cat760mmHg
- Flash Point: 339.4°C
- Refractive Index: 1.58
- PSA: 161.86000
- LogP: -2.58392
Simmondsin Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | S485075-50mg |
Simmondsin |
51771-52-9 | 50mg |
$167.00 | 2023-05-17 | ||
| TRC | S485075-100mg |
Simmondsin |
51771-52-9 | 100mg |
$362.00 | 2023-05-17 | ||
| TRC | S485075-250mg |
Simmondsin |
51771-52-9 | 250mg |
$689.00 | 2023-05-17 | ||
| TRC | S485075-500mg |
Simmondsin |
51771-52-9 | 500mg |
$1315.00 | 2023-05-17 | ||
| TargetMol Chemicals | TN6764-1mg |
Simmondsin |
51771-52-9 | 1mg |
￥ 893 | 2024-07-19 | ||
| TargetMol Chemicals | TN6764-10mg |
Simmondsin |
51771-52-9 | 10mg |
￥ 3290 | 2024-07-19 | ||
| TargetMol Chemicals | TN6764-25mg |
Simmondsin |
51771-52-9 | 25mg |
￥ 5370 | 2024-07-19 | ||
| TargetMol Chemicals | TN6764-50mg |
Simmondsin |
51771-52-9 | 50mg |
￥ 7560 | 2024-07-19 | ||
| TargetMol Chemicals | TN6764-1 ml * 10 mm |
Simmondsin |
51771-52-9 | 1 ml * 10 mm |
￥ 680 | 2024-07-19 | ||
| TargetMol Chemicals | TN6764-5 mg |
Simmondsin |
51771-52-9 | 98% | 5mg |
￥ 2,210 | 2023-07-10 |
Simmondsin Related Literature
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
-
Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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