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

• ChemBase ID: 184603
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12c(=O)cc(oc2cc(c(c1O)OC)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
• InChI: InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3
• InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: pectolinarigenin
• Synonyms: 5,7-Dihydroxy-4',6-dimethoxyflavone; Pectolinarigenin

Database IDs

• CAS Number: 520-12-7
• PubChem SID: 164240513
• PubChem CID: 5320438

CALCULATED PROPERTIES

• Acid pKa: 7.101288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6842504
• LogD (pH = 7.4): 2.2114625
• Log P: 2.694912
• Molar Refractivity: 83.8594 cm^3
• Polarizability: 31.553688 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5
• Classification: Genuine Natural Compounds