Molecule ID: 14565842

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

Description: The molecule is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid and a lactucin.

SMILES: CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)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][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=N]

InChI: InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.2