3-Desoxyneopetasol
Basic information
- CAS
13902-42-6- Standard SMILES
C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C- InChIKey
DIZRSLUNVNGBPA-NJZAAPMLSA-N- Molecular formula
- C15H22O
- Average molar mass
- 218.33 g/mol
- Monoisotopic mass
- 218.16706532
Overview
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has been reported in Sinacalia tangutica, Ligularia kanaitzensis, and other organisms with data available.
Names & identifiers
- Preferred name
- 3-Desoxyneopetasol
- IUPAC
- (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Names & synonyms
NeopetasaneAlloeremophilone3-DesoxyneopetasolNeopetasan13902-42-6QF7JE3M69DEremophila-9,11-dien-8-one(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethenyl)-, (3R,4aR,5S)-2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethenyl)-, (3R-(3alpha,4aalpha,5alpha))-RefChem:25907Eremophyla-9,11-dien-8-one
Show more names
UNII-QF7JE3M69D(3R)-4,4a,5,6,7,8-Hexahydro-4abeta,5beta-dimethyl-3beta-(1-methylethenyl)naphthalen-2(3H)-oneSCHEMBL7711305DIZRSLUNVNGBPA-NJZAAPMLSA-N2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3R-(3.ALPHA.,4A.ALPHA.,5.ALPHA.))-
Database identifiers
- CAS
13902-42-6- PubChem CID
- 5320106
- UNII
- QF7JE3M69D
- Nikkaji
- J38.689H
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 364
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Related reactions
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Compound notes
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