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

• ChemBase ID: 128791
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: COc1cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
• InChIKey: KQFUXLQBMQGNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: pachypodol
• Synonyms: Pachypodol; Quercetin 3,7,3'-trimethyl ether; 4',5-Dihydroxy-3,3',7-trimethoxyflavone; Pachypodol

Database IDs

• CAS Number: 33708-72-4
• PubChem SID: 162223095
• PubChem CID: 5281677
• Wikipedia Title: Pachypodol

CALCULATED PROPERTIES

• Acid pKa: 7.150122
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5513802
• LogD (pH = 7.4): 2.117175
• Log P: 2.560915
• Molar Refractivity: 90.578 cm^3
• Polarizability: 34.106346 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0