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

• ChemBase ID: 305703
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)occ(c3=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C
• InChI: InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
• InChIKey: ZSYPWSSGRVZENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76166-59-1

CALCULATED PROPERTIES

• Acid pKa: 7.541419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.27716
• LogD (pH = 7.4): 4.0426807
• Log P: 4.281061
• Molar Refractivity: 94.0954 cm^3
• Polarizability: 35.468376 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder