5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 304434
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1ccc(cc1)O)O)OC)OC
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O
• InChI: InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
• InChIKey: YSXFFLGRZJWNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: penduletin
• Synonyms: Penduletin

Database IDs

• CAS Number: 569-80-2

CALCULATED PROPERTIES

• Acid pKa: 7.6722674
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5580273
• LogD (pH = 7.4): 2.3678238
• Log P: 2.560915
• Molar Refractivity: 90.578 cm^3
• Polarizability: 34.107803 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0