Molecule ID: 49791973

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

Description: The molecule is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid.

SMILES: CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=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@@][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][N][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 2.5