Molecule ID: 76145006

IUPAC Name: 2-[4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Description: The molecule is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.

SMILES: COc1cc(C(O)C(CO)Oc2ccc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O

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

InChI: InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 2.4