Molecule ID: 53356208

IUPAC Name: 4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxybenzoic acid

Description: The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.

SMILES: COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C(=O)O)cc2OC)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 1.2