Molecule ID: 57391100

IUPAC Name: (3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2H-chromen-4-one

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

SMILES: O=C1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1

SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@][Ring1][O][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C16H14O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,17-18,20H,8-9H2/t16-/m1/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 1.9