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

• ChemBase ID: 125731
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: O=c1c(c2ccc(O)cc2)coc2c1c(O)c1C=CC(Oc1c2)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C
• InChI: InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
• InChIKey: RQAMSFTXEFSBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: alpinumisoflavone
• Synonyms: 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-2H-6H-benzodipyran-6-one; Alpinumisoflavone; Alpinumisoflavone

Database IDs

• CAS Number: 34086-50-5
• PubChem SID: 162220081
• PubChem CID: 5490139
• CHEMBL: 238628
• Chemspider ID: 4590280
• Wikipedia Title: Alpinumisoflavone

CALCULATED PROPERTIES

• Acid pKa: 7.2301693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.273115
• LogD (pH = 7.4): 3.8852096
• Log P: 4.281061
• Molar Refractivity: 94.0954 cm^3
• Polarizability: 35.468277 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5