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

• ChemBase ID: 306245
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)occ(c3=O)c1cc(c(cc1OC)OC)OC)O
• Canonical SMILES: COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)OC
• InChI: InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
• InChIKey: WNIRAQXHOVJVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: toxicarolisoflavone
• Synonyms: Toxicarolisoflavone

Database IDs

• CAS Number: 3044-60-8

CALCULATED PROPERTIES

• Acid pKa: 7.552802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.107814
• LogD (pH = 7.4): 3.8826778
• Log P: 4.111613
• Molar Refractivity: 111.5041 cm^3
• Polarizability: 42.442463 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder