Cas no 127380-62-5 (4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel-)
127380-62-5 structure
Product Name:4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel-
CAS No:127380-62-5
MF:C9H10O4
MW:182.173303127289
CID:218054
PubChem ID:198727
Update Time:2025-04-19
4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel- Chemical and Physical Properties
Names and Identifiers
-
- 4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel-
- 3a-Methylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione
- CHEMBL5219035
- DTXSID30925878
- BRN 4938182
- (3aR)-3a,4,5,6,7,7aalpha-Hexahydro-3aalpha-methyl-4beta,7beta-epoxyisobenzofuran-1,3-dione
- SCHEMBL3496270
- PALASONIN
- 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a-methyl-, (3a-alpha,4-beta,7-beta,7a-alpha)-
- 127380-62-5
- Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)-
- 11043-72-4
- (1S,2R,6S,7R)-2-Methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
-
- Inchi： 1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
- InChI Key： RJXMWQSSXZMNIT-OLHMAJIHSA-N
- SMILES： O1[C@@H]2CC[C@H]1[C@@]1(C(=O)OC([C@@H]12)=O)C
Computed Properties
- Exact Mass: 182.058
- Monoisotopic Mass: 182.058
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 311
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.2
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- Density: 1.409
- Boiling Point: 339.7°C at 760 mmHg
- Flash Point: 154.1°C
- Refractive Index: 1.548
- PSA: 52.60000
- LogP: 0.25350
4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel- Related Literature
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
-
Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
127380-62-5 (4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-3a-methyl-, (3aR,4S,7R,7aS)-rel-) Related Products
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