5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one

• ChemBase ID: 306079
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(c(c2c(c1C)oc(cc2=O)c1ccc(cc1)O)O)C)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)O
• InChI: InChI=1S/C17H14O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-7,18,20-21H,1-2H3
• InChIKey: VDYGMHWAKRDYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: 6,8-dimethylapigenin
• Synonyms: 6,8-Dimethylapigenin; Syzalterin

Database IDs

• CAS Number: 94451-48-6

CALCULATED PROPERTIES

• Acid pKa: 7.3342214
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7272513
• LogD (pH = 7.4): 3.3839316
• Log P: 3.733532
• Molar Refractivity: 82.9963 cm^3
• Polarizability: 30.63011 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder