(3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

• ChemBase ID: 797544
• Molecular Formular: C25H27FO6S
• Molecular Mass: 474.5416832
• Monoisotopic Mass: 474.1512378
• SMILES: OC[C@H]1OC(OC)([C@H](O)[C@@H](O)[C@@H]1O)c1cc(c(cc1)C)Cc1sc(cc1)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1OC(OC)(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
• InChIKey: UKGXVMIGVXOCSH-JUIXOQOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• Synonyms: D-Glucopyranoside, Methyl 1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-

Database IDs

• CAS Number: 1030825-21-8

CALCULATED PROPERTIES

• Acid pKa: 12.0231285
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.9740975
• LogD (pH = 7.4): 3.9740872
• Log P: 3.9740975
• Molar Refractivity: 122.3538 cm^3
• Polarizability: 48.749954 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%