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

• ChemBase ID: 111934
• Molecular Formular: C21H21ClO10
• Molecular Mass: 468.83844
• Monoisotopic Mass: 468.08232455
• SMILES: [Cl-].OCC1OC(Oc2c([o+]c3cc(O)cc(O)c3c2)c2ccc(O)cc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)C(C(C1O)O)O.[Cl-]
• InChI: InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H
• InChIKey: CAHGSEFWVUVGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride
• Synonyms: CALLISTEPHIN

Database IDs

• CAS Number: 18466-51-8
• PubChem SID: 162097252
• PubChem CID: 14135956

CALCULATED PROPERTIES

• Acid pKa: 6.396818
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 0.6192396
• LogD (pH = 7.4): -0.59826374
• Log P: 0.6714
• Molar Refractivity: 114.2766 cm^3
• Polarizability: 43.362774 Å^3
• Polar Surface Area: 173.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221780

MP Biomedicals Rare Chemical collection