Basic information
- CAS
81776-98-9- Standard SMILES
CCSCC1C(=O)C23CC1CCC2C12COC(O)C1C(C)(C)C(O)CC2OC3=O- InChIKey
PEOHBKFOZXCXCK-UHFFFAOYSA-N- Molecular formula
- C22H32O6S
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.19195991
Names & identifiers
- Preferred name
- Bicyclo-octane carboxylic acid deriv
- IUPAC
- 17-(ethylsulfanylmethyl)-6,9-dihydroxy-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Names & synonyms
81776-98-9BICYCLO-OCTANE CARBOXYLIC ACID DERIVNSC326237DTXSID601002194NSC-3262377-[(Ethylsulfanyl)methyl]-2,13-dihydroxy-1,1-dimethyldecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione
Database identifiers
- CAS
81776-98-9- PubChem CID
- 433258
- DTXSID
DTXSID601002194
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 739
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…