Basic information
- CAS
10208-54-5- Standard SMILES
C#C[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](C)[C@H]2C1- InChIKey
WLJJVPSVSROSLC-SFTQSGBHSA-N- Molecular formula
- C14H18O
- Average molar mass
- 202.29 g/mol
- Monoisotopic mass
- 202.13576519
Overview
from Chamaecyparis; structure given in first source
Names & identifiers
- Preferred name
- Chamaecynone
- IUPAC
- (1S,4aS,7R,8aR)-7-ethynyl-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
- English name
- chamaecynone
- Molecular formula
- C14H18O
- Molecular weight
- 202.29
Names & synonyms
Chamaecynone10208-54-5RefChem:1249892(1H)-Naphthalenone, 7-ethynyl-4a,5,6,7,8,8a-hexahydro-1,4a-dimethyl-, 01S-(1alpha,4abeta,7beta,8abeta))-(1s,4as,7r,8ar)-7-ethynyl-1,4a-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-2(1h)-oneCHEMBL504738SCHEMBL29756084DTXSID309070787-Ethynyl-1,4a-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-2(1H)-one2(1H)-Naphthalenone, 7-ethynyl-4a,5,6,7,8,8a-hexahydro-1,4a-dimethyl-, (1S,4aS,7R,8aR)-2(1H)-Naphthalenone, 7-ethynyl-4a,5,6,7,8,8a-hexahydro-1,4a-dimethyl-, (1S-(1alpha,4abeta,7beta,8abeta))-Chamecynone
Show more names
(1S)-7β-Ethynyl-4a,5,6,7,8,8aβ-hexahydro-1,4aβ-dimethylnaphthalen-2(1H)-one(1S)-4a,5,6,7,8,8aβ-Hexahydro-7β-ethynyl-1α,4aβ-dimethylnaphthalen-2(1H)-one
Database identifiers
- CAS
10208-54-5- PubChem CID
- 193451
- DTXSID
DTXSID30907078- ChEMBL
CHEMBL504738- Nikkaji
- J15.042H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 357
Physicochemical properties
- Boiling point
- 288.2 · 288.2±30.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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