Molecule ID: 45270510

IUPAC Name: (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one

Description: The molecule is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.

SMILES: C/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1

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

InChI: InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.6