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

• ChemBase ID: 304160
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(c(c2c(c1C)oc(cc2=O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O
• InChI: InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
• InChIKey: QJSQOGJCHBXLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: sideroxylin
• Synonyms: 4',5-Dihydroxy-7-methoxy-6,8-dimethylflavone; Sideroxylin

Database IDs

• CAS Number: 3122-87-0

CALCULATED PROPERTIES

• Acid pKa: 8.122694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8783984
• LogD (pH = 7.4): 3.80222
• Log P: 3.879426
• Molar Refractivity: 87.4786 cm^3
• Polarizability: 32.536983 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0