Molecule ID: 208856

IUPAC Name: (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde

Description: The molecule is a neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a neolignan, a ring assembly and an arenecarbaldehyde.

SMILES: COc1ccc([C@H]2Oc3c(OC)cc(C=O)cc3[C@@H]2C)cc1OC

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

InChI: InChI=1S/C19H20O5/c1-11-14-7-12(10-20)8-17(23-4)19(14)24-18(11)13-5-6-15(21-2)16(9-13)22-3/h5-11,18H,1-4H3/t11-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.0 Ų
- LogP: 3.2