Molecule ID: 70697973

IUPAC Name: (6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

Description: The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.

SMILES: COc1cc2c(cc1O)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H](CO)[C@@H](CO)C2

SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch2]

InChI: InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.0