Molecule ID: 181681

IUPAC Name: 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol

Description: The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol.

SMILES: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)ccc1O

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

InChI: InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 86.6 Ų
- LogP: 2.3