5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4H-chromen-4-one

• ChemBase ID: 303975
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(c(c2c(c1C)oc(cc2=O)c1ccc(cc1)OC)O)C)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)OC
• InChI: InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3
• InChIKey: NHMMAMIRMITGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: eucalyptin
• Synonyms: 5-Hydroxy-4',7-dimethoxy-6,8-dimethylflavone; Eucalyptin

Database IDs

• CAS Number: 3122-88-1

CALCULATED PROPERTIES

• Acid pKa: 8.24792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.02455
• LogD (pH = 7.4): 3.96811
• Log P: 4.02532
• Molar Refractivity: 91.9609 cm^3
• Polarizability: 34.44536 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0