Molecule ID: 14163574

IUPAC Name: (3S,3aS,9aS,9bS)-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 8-deoxylactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, 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]2CC1

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][C][Ring2][Ring1][C]

InChI: InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 0.4