Molecule ID: 6030697

IUPAC Name: methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

Description: The molecule is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.

SMILES: CCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC

SELFIES: [C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][/C][=C][/C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.7