Molecule ID: 25202651

IUPAC Name: 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate

Description: The molecule is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate.

SMILES: CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-]

SELFIES: [C][C][C][C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 52.7 Ų
- LogP: 6.8