Molecule ID: 56673401

IUPAC Name: (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(3-hydroxy-2,4-dimethoxyphenyl)propane-1,3-diol

Description: The molecule is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol.

SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3ccc(OC)c(O)c3OC)c(OC)c2)cc(OC)c1O

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

InChI: InChI=1S/C33H40O13/c1-38-21-8-7-18(32(43-6)29(21)37)27(35)26(13-34)46-33-24(41-4)11-17(12-25(33)42-5)31-20-15-44-30(19(20)14-45-31)16-9-22(39-2)28(36)23(10-16)40-3/h7-12,19-20,26-27,30-31,34-37H,13-15H2,1-6H3/t19-,20-,26+,27-,30+,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: 2.4