Molecule ID: 23724655

IUPAC Name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol

Description: The molecule is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.

SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1

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

InChI: InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 79.2 Ų
- LogP: 1.8