Molecule ID: 6443755

IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol

Description: The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.

SMILES: COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O

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

InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 1.5