Molecule ID: 66765211

IUPAC Name: 1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]propane-1,2,3-triol

Description: The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol.

SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=C][Ring1][=C][O][C][=C][C][=C][Ring2][Ring1][N][O]

InChI: InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -0.5