Molecule ID: 14282050

IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one

Description: The molecule is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.

SMILES: COc1cc(C2Oc3cc4ccc(=O)oc4cc3OC2CO)ccc1O

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

InChI: InChI=1S/C19H16O7/c1-23-14-7-11(2-4-12(14)21)19-17(9-20)24-16-8-13-10(6-15(16)26-19)3-5-18(22)25-13/h2-8,17,19-21H,9H2,1H3

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: 2.2