Molecule ID: 5280462

IUPAC Name: (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

Description: The molecule is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol.

SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O

SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 0.5