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

• ChemBase ID: 306007
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc(cc3=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C
• InChI: InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
• InChIKey: YEUHAZULDUVZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119309-02-3

CALCULATED PROPERTIES

• Acid pKa: 7.5622296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9071577
• LogD (pH = 7.4): 3.6779678
• Log P: 3.910878
• Molar Refractivity: 95.3264 cm^3
• Polarizability: 35.46717 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder