Molecule ID: 46878384

IUPAC Name: 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate

Description: The molecule is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is a conjugate base of a deoxylimonoic acid D-ring-lactone.

SMILES: CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-]

SELFIES: [C][C][=C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][N][Branch1][C][C][C][C][C@@H1][Ring1][P][C@@][Branch1][Ring1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=N][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 2.3