5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one

• ChemBase ID: 306080
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O
• InChI: InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
• InChIKey: VQCXCCMCKDSXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 8-demethylsideroxylin
• Synonyms: 8-Demethylsideroxylin

Database IDs

• CAS Number: 80621-54-1

CALCULATED PROPERTIES

• Acid pKa: 7.710767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.363358
• LogD (pH = 7.4): 3.1886575
• Log P: 3.3660045
• Molar Refractivity: 82.4374 cm^3
• Polarizability: 30.774075 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder