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

• ChemBase ID: 128897
• Molecular Formular: C22H23O12+
• Molecular Mass: 479.41082
• Monoisotopic Mass: 479.11895118
• SMILES: O(c1c([o+]c2c(c1)c(O)cc(O)c2)c1cc(O)c(O)c(OC)c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
• InChIKey: CCQDWIRWKWIUKK-QKYBYQKWSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• IUPAC Traditional name: petunidin 3-glucoside
• Synonyms: Petunidin-3-glucoside; Petunidin 3-O-glucoside; Petunidin 3-O-β-glucopyranoside; Petunidin-3-O-glucoside

Database IDs

• CAS Number: 6988-81-4
• PubChem SID: 162223199
• PubChem CID: 443651
• Chemspider ID: 391784
• Wikipedia Title: Petunidin-3-O-glucoside

CALCULATED PROPERTIES

• Acid pKa: 6.3943586
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): 0.08186768
• LogD (pH = 7.4): -1.1331584
• Log P: 0.1343
• Molar Refractivity: 122.7207 cm^3
• Polarizability: 46.563988 Å^3
• Polar Surface Area: 202.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false