Molecule ID: 121225504

IUPAC Name: 2-[[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid

Description: The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.

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

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

InChI: InChI=1S/C17H18O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,8,10,13-14H,3-4,6H2,1-2H3,(H,19,20)/t8-,10-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 0.9