Molecule ID: 442774

IUPAC Name: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Description: The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.

SMILES: CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O

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

InChI: InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 5.8