Basic information
- Standard SMILES
CC(C)=C1CC2=C(C)CC[C@@H]2[C@@H](C)CC1=O- InChIKey
KOBSLTSXWKEUCB-NWDGAFQWSA-N- Molecular formula
- C15H22O
- Average molar mass
- 218.33 g/mol
- Monoisotopic mass
- 218.16706532
Overview
(8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one has been reported in Acorus calamus with data available.
Names & identifiers
- Preferred name
- (8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
- IUPAC
- (8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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