5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 129378
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: COc1ccc(cc1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)OC
• Canonical SMILES: COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
• InChI: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
• InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: santin
• Synonyms: 5,7-Dihydroxy-3,6,4'-trimethoxyflavone; Santin (flavonol)

Database IDs

• CAS Number: 27782-63-4
• PubChem SID: 162223672
• PubChem CID: 5281695
• CHEMBL: 161957
• Chemspider ID: 4445012
• Wikipedia Title: Santin_(flavonol)

CALCULATED PROPERTIES

• Acid pKa: 6.9669576
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5464642
• LogD (pH = 7.4): 1.9992245
• Log P: 2.560915
• Molar Refractivity: 90.578 cm^3
• Polarizability: 34.107758 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true