3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 305890
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
• InChIKey: MQSZRBPYXNEFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: rhamnocitrin
• Synonyms: Rhamnocitrin

Database IDs

• CAS Number: 569-92-6

CALCULATED PROPERTIES

• Acid pKa: 7.132606
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5958266
• LogD (pH = 7.4): 2.135145
• Log P: 2.605759
• Molar Refractivity: 79.3636 cm^3
• Polarizability: 29.659273 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.0