Molecule ID: 13846660

IUPAC Name: (3R,4S)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol

Description: The molecule is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.

SMILES: Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3[C@@H]2O)cc1

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

InChI: InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 90.2 Ų
- LogP: 1.3