Molecule ID: 121232652

IUPAC Name: 7-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-methoxychromen-2-one

Description: The molecule is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.

SMILES: COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O

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

InChI: InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 1.7