Molecule ID: 442306

IUPAC Name: [(3aS,6R,6aR,9S,9aS,9bR)-6a-hydroxy-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] acetate

Description: The molecule is a sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively. It has a role as a metabolite. It is a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and an acetate ester.

SMILES: C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](CO)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21C

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

InChI: InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.5