Basic information
- CAS
38331-79-2- Standard SMILES
C=C(CC(=O)C=C(C)C)[C@H]1CC=C(C)CC1- InChIKey
LRDZCBICVMXPBB-AWEZNQCLSA-N- Molecular formula
- C15H22O
- Average molar mass
- 218.33 g/mol
- Monoisotopic mass
- 218.16706532
Overview
beta-atlantone has been reported in Curcuma xanthorrhiza with data available.
Names & identifiers
- Preferred name
- beta-Atlantone
- IUPAC
- 6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-1,5-dien-4-one
Names & synonyms
beta-Atlantone38331-79-21,5-Heptadien-4-one, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-1,5-dien-4-one6-methyl-2-((1R)-4-methylcyclohex-3-en-1-yl)hepta-1,5-dien-4-oneRefChem:1079619(+)-beta-AtlantoneAtlantone, beta-4PD4ATF42YUNII-4PD4ATF42YSCHEMBL8914923DTXSID20959243
Show more names
Q678797121,5-Heptadien-4-one, 6-methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]-6-METHYL-2-(4-METHYLCYCLOHEX-3-EN-1-YL)HEPTA-1,5-DIEN-4-ONE6-Methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]-1,5-heptadien-4-one
Database identifiers
- CAS
38331-79-2- PubChem CID
- 181580
- DTXSID
DTXSID20959243- UNII
- 4PD4ATF42Y
- Nikkaji
- J81.919K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 340
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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