(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methyl-1,3-dithiolan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromen-7-one
Basic information
- CAS
5767-93-1- Standard SMILES
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)SCCS1- InChIKey
CFXULKWGUZXMER-QMFSJDNRSA-N- Molecular formula
- C22H34O2S2
- Average molar mass
- 394.6 g/mol
- Monoisotopic mass
- 394.20002267
Names & identifiers
- Preferred name
- (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methyl-1,3-dithiolan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromen-7-one
- IUPAC
- (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methyl-1,3-dithiolan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromen-7-one
Names & synonyms
NSC616965767-93-1DTXSID90289509NSC-61696(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-7-(2-methyl-1,3-dithiolan-2-yl)tetradecahydrocyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one
Database identifiers
- CAS
5767-93-1- PubChem CID
- 247291
- DTXSID
DTXSID90289509
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 601
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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