Neopetasol
Basic information
- CAS
70424-08-7- Standard SMILES
C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C- InChIKey
AJFPOVBARCSOLH-XTWPYSKKSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Overview
neopetasol has been reported in Petasites pyrenaicus and Petasites fragrans with data available.
Names & identifiers
- Preferred name
- Neopetasol
- IUPAC
- (3R,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Names & synonyms
NeopetasolUNII-1V2V14PS8N1V2V14PS8N70424-08-72(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3R,4aR,5R,6R)-DTXSID30220698RefChem:43994DTXCID601431892(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3R-(3alpha,4Aalpha,5alpha,6beta))-SCHEMBL30179231ACon1_000544NCGC00168977-01
Show more names
BRD-K53154299-001-01-4Q27252930(3R,4aR,5R,6R)-6-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3R-(3.ALPHA.,4A.ALPHA.,5.ALPHA.,6.BETA.))-
Database identifiers
- CAS
70424-08-7- PubChem CID
- 155498
- DTXSID
DTXSID30220698- UNII
- 1V2V14PS8N
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 394
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Related reactions
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Compound notes
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