7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 104566
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: OCC1OC(Oc2c(O)ccc3c2occ(c3=O)c2ccc(O)cc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2c(O)ccc3c2occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H20O10/c22-7-14-16(26)17(27)18(28)21(30-14)31-20-13(24)6-5-11-15(25)12(8-29-19(11)20)9-1-3-10(23)4-2-9/h1-6,8,14,16-18,21-24,26-28H,7H2
• InChIKey: RIQBSCOBOICSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: PUERARIN

Database IDs

• CAS Number: 3681-99-0
• PubChem SID: 162091673
• PubChem CID: 6166169

CALCULATED PROPERTIES

• Acid pKa: 6.896547
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.14184862
• LogD (pH = 7.4): -0.46127945
• Log P: 0.1588043
• Molar Refractivity: 103.8273 cm^3
• Polarizability: 40.839405 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: ~80%

DETAILS

MP Biomedicals - 02156432

(8-β-D-Glucopyranosyl-7-hydroxy-3-[4-hydroxyphenyl]-4H-1-benzopyran-4-one)
Purity: ~80%