3-Nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (2S-(2a(S*),3b,6E))-
Basic information
- CAS
89116-68-7- Standard SMILES
CC(C)/C=C/C(=O)C(C)CCC[C@]1(C)OC/C(=C/CO)CC[C@@H]1O- InChIKey
MGBDOIDUBPGHKF-ZBLLSIJTSA-N- Molecular formula
- C20H34O4
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.24570956
Names & identifiers
- Preferred name
- 3-Nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (2S-(2a(S*),3b,6E))-
- IUPAC
- (E)-9-[(2S,3S,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one
Names & synonyms
UNII-P0VJ4U8VQU3-Nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,6-dimethyl-, (2S-(2a(S*),3b,6E))-
Database identifiers
- CAS
89116-68-7- PubChem CID
- 6442965
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 453
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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