2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1λ4-chromen-1-ylium

• ChemBase ID: 125516
• Molecular Formular: C15H11O7+
• Molecular Mass: 303.24364
• Monoisotopic Mass: 303.05047769
• SMILES: Oc1ccc(cc1O)c1[o+]c2cc(O)c(O)c(O)c2cc1O
• Canonical SMILES: Oc1cc2c([o+]c1c1ccc(c(c1)O)O)cc(c(c2O)O)O
• InChI: InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1
• InChIKey: PWDAKBACEAGRSH-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: 6-hydroxycyanidin
• Synonyms: 3,3',4',5,6,7-hexahydroxy flavylium chloride; 6-Hydroxycyanidin; Quercetagetinidin; 6-Hydroxycyanidin

Database IDs

• CAS Number: 42529-06-6
• PubChem SID: 162219866
• PubChem CID: 441697
• Chemspider ID: 390305
• Wikipedia Title: 6-Hydroxycyanidin

CALCULATED PROPERTIES

• Acid pKa: 5.5384064
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 2.4731262
• LogD (pH = 7.4): 0.27224976
• Log P: 2.7659
• Molar Refractivity: 86.094 cm^3
• Polarizability: 30.959074 Å^3
• Polar Surface Area: 134.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false