Molecule ID: 86290121

IUPAC Name: [(3R,4S)-3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate

Description: The molecule is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate.

SMILES: COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)[O-])cc(OC)c1O)CO2

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

InChI: InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/p-1/b6-3+/t15-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 1.6