Molecule ID: 9970764

IUPAC Name: (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Description: The molecule is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.

SMILES: CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1

SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][O][C@@H1][Ring1][Branch2][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: -0.6