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

• ChemBase ID: 128197
• Molecular Formular: C17H15O7+
• Molecular Mass: 331.2968
• Monoisotopic Mass: 331.08177782
• SMILES: O(c1cc(cc(OC)c1O)c1[o+]c2cc(O)cc(O)c2cc1O)C
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O
• InChI: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
• InChIKey: KZMACGJDUUWFCH-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: malvidin
• Synonyms: Malvidin

Database IDs

• CAS Number: 643-84-5
• PubChem SID: 162222508
• PubChem CID: 159287
• CHEMBL: 255753
• Chemspider ID: 140095
• Wikipedia Title: Malvidin

CALCULATED PROPERTIES

• Acid pKa: 5.9882793
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7058933
• LogD (pH = 7.4): 0.8020294
• Log P: 2.8293
• Molar Refractivity: 95.0586 cm^3
• Polarizability: 34.776974 Å^3
• Polar Surface Area: 112.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true