Zoapatanol
Basic information
- CAS
89116-68-7- Standard SMILES
CC(C)=CCC(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O- InChIKey
XRDHAXIOHKTIGF-JECBFZOVSA-N- Molecular formula
- C20H34O4
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.24570956
Overview
Zoapatanol is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Zoapatanol
- IUPAC
- (6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
Names & synonyms
ZoapatanolP0VJ4U8VQU71117-51-6(6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-oneDTXSID001318335(6R)-9-((2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl)-2,6-dimethylnon-2-en-5-oneRefChem:196197DTXCID701748147ZOAPATANOL [MI]SCHEMBL7774561CHEBI:10123C09205
Show more names
Q271085943-NONEN-5-ONE, 9-(3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-, (2S-(2.ALPHA.(S*),3.BETA.,6E))-9-((2S,3R,6E)-3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-2-NONEN-5-ONE
Database identifiers
- CAS
89116-68-7- PubChem CID
- 5281402
- ChEBI
CHEBI:10123- UNII
- P0VJ4U8VQU
- Nikkaji
- J20.217G
Properties
Computed structural properties
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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