Molecule ID: 70698172

IUPAC Name: (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone

Description: The molecule is a lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol, an aromatic ketone, a member of oxolanes and a member of guaiacols.

SMILES: COc1cc(C(=O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O

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

InChI: InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 1.5