5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium

• ChemBase ID: 128867
• Molecular Formular: C22H23O11+
• Molecular Mass: 463.41142
• Monoisotopic Mass: 463.12403656
• SMILES: COc1c(ccc(c1)c1c(cc2c(cc(cc2[o+]1)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1
• InChIKey: ZZWPMFROUHHAKY-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• IUPAC Traditional name: peonidin-3-O-glucoside
• Synonyms: Peonidin-3-glucoside; Peonidin 3-O-glucoside; Peonidin-3-O-glucoside

Database IDs

• CAS Number: 68795-37-9
• PubChem SID: 162223170
• PubChem CID: 14311151; 443654
• Chemspider ID: 391786
• Wikipedia Title: Peonidin-3-O-glucoside

CALCULATED PROPERTIES

• Acid pKa: 6.395525
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 0.36639622
• LogD (pH = 7.4): -0.85010093
• Log P: 0.4187
• Molar Refractivity: 120.7398 cm^3
• Polarizability: 45.910126 Å^3
• Polar Surface Area: 182.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false