Molecule ID: 53356210

IUPAC Name: 4-[(2S,3R)-5-[(E)-3-ethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

Description: The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols.

SMILES: CCOC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(OC)c1)O2

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

InChI: InChI=1S/C22H26O6/c1-4-27-9-5-6-14-10-16-17(13-23)21(28-22(16)20(11-14)26-3)15-7-8-18(24)19(12-15)25-2/h5-8,10-12,17,21,23-24H,4,9,13H2,1-3H3/b6-5+/t17-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 2.8