Molecule ID: 119102

IUPAC Name: (4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one

Description: The molecule is a butan-4-olide that is gamma-butyrolactone with an isocapryloyl substituent at position 2 and a hydroxymethyl substituent at position 3 (the 3R-stereoisomer). It has a role as a metabolite. It is a butan-4-olide and a primary alcohol. It derives from a gamma-butyrolactone.

SMILES: CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO

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

InChI: InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 2.1