Molecule ID: 102242111

IUPAC Name: 2-[[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[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 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: C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)CC[C@@H]12

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

InChI: InChI=1S/C17H16O7/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/h5,10,13-14H,2-4,6H2,1H3,(H,19,20)/t10-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 0.8