2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1λ4-chromen-1-ylium

• ChemBase ID: 126771
• Molecular Formular: C15H11O6+
• Molecular Mass: 287.24424
• Monoisotopic Mass: 287.05556307
• SMILES: Oc1ccc(cc1O)c1[o+]c2cc(O)cc(O)c2cc1O
• Canonical SMILES: Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
• InChIKey: VEVZSMAEJFVWIL-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: cyanidin
• Synonyms: Cyanidine; Cyanidin

Database IDs

• CAS Number: 13306-05-3
• PubChem SID: 162221099
• PubChem CID: 128861
• CHEBI ID: 27843
• CHEMBL: 404515
• Chemspider ID: 114193
• KEGG ID: C05905
• Wikipedia Title: Cyanidin

CALCULATED PROPERTIES

• Acid pKa: 6.0099115
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.9321935
• LogD (pH = 7.4): 1.0552145
• Log P: 3.0503
• Molar Refractivity: 84.1131 cm^3
• Polarizability: 30.337397 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true