Molecule ID: 12235227

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

Description: The molecule is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid.

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]

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)/t16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 49.8 Ų
- LogP: 6.1