7-(benzyloxy)-2-(2,2-diphenyl-2H-1,3-benzodioxol-5-yl)-5-hydroxy-4H-chromen-4-one

• ChemBase ID: 161582
• Molecular Formular: C35H24O6
• Molecular Mass: 540.56146
• Monoisotopic Mass: 540.15728849
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc2c(c1)OC(O2)(c1ccccc1)c1ccccc1)O)OCc1ccccc1
• Canonical SMILES: Oc1cc(OCc2ccccc2)cc2c1c(=O)cc(o2)c1ccc2c(c1)OC(O2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H24O6/c36-28-19-27(38-22-23-10-4-1-5-11-23)20-33-34(28)29(37)21-31(39-33)24-16-17-30-32(18-24)41-35(40-30,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-21,36H,22H2
• InChIKey: KVJGSZHIKBPNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-2-(2,2-diphenyl-2H-1,3-benzodioxol-5-yl)-5-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 7-(benzyloxy)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxychromen-4-one
• Synonyms: 7-Benzyloxy-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5-hydroxy-H-1-benzopyran-4-one

Database IDs

• PubChem SID: 162255717
• PubChem CID: 71313832

CALCULATED PROPERTIES

• Acid pKa: 8.554491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 8.402506
• LogD (pH = 7.4): 8.37372
• Log P: 8.402885
• Molar Refractivity: 155.0557 cm^3
• Polarizability: 59.61674 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Powder

DETAILS

Toronto Research Chemicals - B285610

Intermediate in the synthesis of labelled Diosmetin (D485002).