Molecule ID: 22297418

IUPAC Name: 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol

Description: The molecule is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.

SMILES: COc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)cc(OC)c1O

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

InChI: InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+

Molecular Properties:
- Polar Surface Area: 97.6 Ų
- LogP: 1.9