(4aS,8S,8aS)-8-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Basic information
- Standard SMILES
CC1=CC(=O)C[C@]2(C)[C@@H](O)CC(C(C)CO)C[C@@H]12- InChIKey
YRSSFUSUDSNDDL-FELOIKABSA-N- Molecular formula
- C15H24O3
- Average molar mass
- 252.35 g/mol
- Monoisotopic mass
- 252.17254462
Names & identifiers
- Preferred name
- (4aS,8S,8aS)-8-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
- IUPAC
- (4aS,8S,8aS)-8-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Names & synonyms
NSC687953CHEMBL1996374NSC-687953NCI60_031737
Database identifiers
- PubChem CID
- 390513
- ChEMBL
CHEMBL1996374
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 374
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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