Molecule ID: 12443216

IUPAC Name: (3aS,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

Description: The molecule is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide.

SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@@H]12

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

InChI: InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 1.0