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

• ChemBase ID: 127368
• Molecular Formular: C17H15O7+
• Molecular Mass: 331.2968
• Monoisotopic Mass: 331.08177782
• SMILES: COc1cc(cc(c1O)O)c1c(cc2c([o+]1)cc(cc2OC)O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O)OC
• InChI: InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
• InChIKey: XJXMPIWHBIOJSH-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-5-methoxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: europinidin
• Synonyms: 5,3′-di-O-methyldelphinidin; Europinidin

Database IDs

• CAS Number: 19077-87-3
• PubChem SID: 162221689
• PubChem CID: 14496547
• Chemspider ID: 24842463
• Wikipedia Title: Europinidin

CALCULATED PROPERTIES

• Acid pKa: 6.068306
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7270937
• LogD (pH = 7.4): 1.2161294
• Log P: 2.8293
• Molar Refractivity: 95.0586 cm^3
• Polarizability: 34.777153 Å^3
• Polar Surface Area: 112.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true