Molecule ID: 70678892

IUPAC Name: 2-carboxy-5-hydroxy-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenolate

Description: The molecule is a dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabidiolic acid.

SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c([O-])cc(CCCCC)c(C(=O)O)c1O

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

InChI: InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 7.2