Basic information
- CAS
471-15-8- Standard SMILES
CC(C)[C@]12CC(=O)[C@@H](C)[C@@H]1C2- InChIKey
USMNOWBWPHYOEA-NRPADANISA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
cis-thujone has been reported in Streptomyces, Thuja occidentalis, and other organisms with data available.
Names & identifiers
- Preferred name
- d-Isothujone
- IUPAC
- (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Names & synonyms
d-Isothujoned-Thujone(1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one(1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-oneRefChem:1082908cis-Thujoned-.beta.-ThujoneThujone, (+)-.beta.-Thujone(+)-thujan-3-oneMLS002693597NSC67392
Show more names
NSC-67392D-3-thujoneSCHEMBL15321053-Thujanone,4S,5R)-(+)-Q67879808Bicyclo[3.1.0]hexan-3-one, [1S-(1.alpha.,4.beta.,5.alpha.)]-
Database identifiers
- CAS
471-15-8- PubChem CID
- 249286
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 207
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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