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

• ChemBase ID: 306147
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)cc2c1c(=O)cc(o2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
• InChIKey: YQABHAHJGSNVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one
• IUPAC Traditional name: thevetiaflavone
• Synonyms: Thevetiaflavone

Database IDs

• CAS Number: 29376-68-9

CALCULATED PROPERTIES

• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.5707154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1674085
• LogD (pH = 7.4): 1.3164036
• Log P: 2.202583
• Molar Refractivity: 77.3962 cm^3
• Polarizability: 29.01182 Å^3

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0