Molecule ID: 25201054

IUPAC Name: (1S,2'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylate

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

SMILES: CC1(C)O[C@@H](CC(=O)[O-])[C@]2(CO)[C@H]3CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)[O-])[C@]3(C)C(=O)C[C@@H]12

SELFIES: [C][C][Branch1][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@][Branch1][Ring1][C][O][C@H1][C][C][C@@][Branch1][C][C][Branch1][N][C@@H1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C@@][Branch1][#Branch2][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O-1][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][O]

InChI: InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: 1.5