2-Nonen-5-one, 9-((2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (6R)-
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Basic information
- CAS
71117-51-6- Standard SMILES
CC(C)=CCC(=O)C(C)CCCC1(C)OC/C(=C/CO)CC[C@@H]1O- InChIKey
XRDHAXIOHKTIGF-VSNUHEBOSA-N- Molecular formula
- C20H34O4
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.24570956
Names & identifiers
- Preferred name
- 2-Nonen-5-one, 9-((2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (6R)-
- IUPAC
- 9-[(3S,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
- English name
- (+)-Zoapatanol
- Molecular formula
- C20H34O4
- Molecular weight
- 0
Names & synonyms
ZoapathnolBRN 47015865-18-02-00549 (Beilstein Handbook Reference)SCHEMBL116178122-Nonen-5-one, 9-((2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (6R)-2-Nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (2S-(2-alpha-(S*),3-beta,6E))-Zoapatanol(+)-Zoapatanol(+/-)-6-(Z)-Zoapatanol(R)-9-[(2S,6E)-3α-Hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2β-yl]-2,6-dimethyl-2-nonen-5-one(R)-9-[(2S,3R,6E)-3α-Hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2β-yl]-2,6-dimethyl-2-nonen-5-one
Database identifiers
- CAS
71117-51-6- PubChem CID
- 6435136
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- FDA UNII
- 0 VJ4U8VQU · P0VJ4U8VQU
Chemistry & industry
Additional notes
DefinitionChEBI: Zoapatanol is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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