methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(1E)-2,2,2-trifluoro-1-[(4-methoxyphenyl)imino]ethoxy]oxane-2-carboxylate

• ChemBase ID: 174373
• Molecular Formular: C22H24F3NO11
• Molecular Mass: 535.4212696
• Monoisotopic Mass: 535.13014525
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)O/C(=N/c1ccc(cc1)OC)/C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H]1OC(O/C(=N/c2ccc(cc2)OC)/C(F)(F)F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H24F3NO11/c1-10(27)33-15-16(34-11(2)28)18(35-12(3)29)20(36-17(15)19(30)32-5)37-21(22(23,24)25)26-13-6-8-14(31-4)9-7-13/h6-9,15-18,20H,1-5H3/b26-21+/t15-,16-,17-,18+,20?/m0/s1
• InChIKey: REVXPVUNZDHHOM-DGYIMULZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(1E)-2,2,2-trifluoro-1-[(4-methoxyphenyl)imino]ethoxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(1E)-2,2,2-trifluoro-1-[(4-methoxyphenyl)imino]ethoxy]oxane-2-carboxylate
• Synonyms: D-Glucopyranuronic Acid Methyl Ester 2,3,4-Triacetate-1-[2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate]; Methyl 2,3,4-Triacetyl-D-glucopyranosiduronyl 1-(N-4-Methoxyphenyl)-2,2,2-trifluoroacetimidate

Database IDs

• CAS Number: 918158-52-8
• PubChem SID: 164230283
• PubChem CID: 71750622

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4014802
• LogD (pH = 7.4): 2.4014802
• Log P: 2.4014802
• Molar Refractivity: 113.6538 cm^3
• Polarizability: 44.740585 Å^3
• Polar Surface Area: 145.25 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow-Orange Oil