Molecule ID: 6441048

IUPAC Name: (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran

Description: The molecule is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.

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

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

InChI: InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 36.9 Ų
- LogP: 4.7