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

• ChemBase ID: 128898
• Molecular Formular: C16H13O7+
• Molecular Mass: 317.27022
• Monoisotopic Mass: 317.06612776
• SMILES: Oc1cc(cc(OC)c1O)c1[o+]c2cc(O)cc(O)c2cc1O
• Canonical SMILES: COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O)O
• InChI: InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
• InChIKey: AFOLOMGWVXKIQL-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: petunidin
• Synonyms: Petunidine; Petunidin chloridePetunidol; Myrtillidin; Petunidin

Database IDs

• CAS Number: 1429-30-7
• PubChem SID: 162223200
• PubChem CID: 441774
• Chemspider ID: 390371
• Wikipedia Title: Petunidin

CALCULATED PROPERTIES

• Acid pKa: 5.993088
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.6755946
• LogD (pH = 7.4): 0.82565147
• Log P: 2.7976
• Molar Refractivity: 90.5763 cm^3
• Polarizability: 32.867905 Å^3
• Polar Surface Area: 123.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true