8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 304164
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c(cc3c(c1)occ(c3=O)c1cc(c(cc1OC)OC)OC)C=CC(O2)(C)C
• Canonical SMILES: COc1cc(OC)c(cc1c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C)OC
• InChI: InChI=1S/C23H22O6/c1-23(2)7-6-13-8-15-19(10-17(13)29-23)28-12-16(22(15)24)14-9-20(26-4)21(27-5)11-18(14)25-3/h6-12H,1-5H3
• InChIKey: KQWHMSRCYTXPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[3,2-g]chromen-4-one
• Synonyms: 2',4',5'-Trimethoxy-2'',2''- dimethylpyrano[5'',6'':6,7]isoflavone

Database IDs

• CAS Number: 211799-56-3

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.765178
• LogD (pH = 7.4): 3.765178
• Log P: 3.765178
• Molar Refractivity: 109.5232 cm^3
• Polarizability: 41.81433 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder