5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride

• ChemBase ID: 110430
• Molecular Formular: C23H25ClO12
• Molecular Mass: 528.8904
• Monoisotopic Mass: 528.10345392
• SMILES: [Cl-].COc1cc(cc(OC)c1O)c1[o+]c2c(cc1OC1OC(CO)C(O)C(O)C1O)c(O)cc(O)c2
• Canonical SMILES: OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C(C1O)O)O.[Cl-]
• InChI: InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H
• InChIKey: YDIKCZBMBPOGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride
• IUPAC Traditional name: oenin chloride
• Synonyms: Direct Yellow 59; Primuline Yellow; C.I. Direct Yellow 7, sodium salt; Thioflavine S; PRIMULINE

Database IDs

• CAS Number: 8064-60-6
• PubChem SID: 162095876
• PubChem CID: 12313693

CALCULATED PROPERTIES

• Acid pKa: 6.382928
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.11210496
• LogD (pH = 7.4): -1.1929935
• Log P: 0.166
• Molar Refractivity: 127.203 cm^3
• Polarizability: 48.460262 Å^3
• Polar Surface Area: 191.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214984

MP Biomedicals Rare Chemical collection