(5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxy-phenyl)-5a,6,8a,9-tetrahydroisobenzofuro[6,5-f][1,3]benzodioxole-5,8-dione
Basic information
- CAS
201594-20-9- Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1O- InChIKey
LAOYXEVHXSQMQD-JECHBYEQSA-N- Molecular formula
- C20H16O8
- Average molar mass
- 384.3 g/mol
- Monoisotopic mass
- 384.08451746
Names & identifiers
- Preferred name
- (5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxy-phenyl)-5a,6,8a,9-tetrahydroisobenzofuro[6,5-f][1,3]benzodioxole-5,8-dione
- IUPAC
- (5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
Names & synonyms
201594-20-9(5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxy-phenyl)-5a,6,8a,9-tetrahydroisobenzofuro[6,5-f][1,3]benzodioxole-5,8-dioneCHEMBL317349DTXSID70942206(5aR,8aR,9R)-9-(3,4-Dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione9-(3,4-Dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione
Database identifiers
- CAS
201594-20-9- PubChem CID
- 468872
- DTXSID
DTXSID70942206- ChEMBL
CHEMBL317349
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 652
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Compound notes
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