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

• ChemBase ID: 179117
• Molecular Formular: C21H22F3NO10
• Molecular Mass: 505.3952896
• Monoisotopic Mass: 505.11958057
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)OC)O/C(=N\c1ccccc1)/C(F)(F)F)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1OC(O/C(=N\c2ccccc2)/C(F)(F)F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H22F3NO10/c1-10(26)31-14-15(32-11(2)27)17(33-12(3)28)19(34-16(14)18(29)30-4)35-20(21(22,23)24)25-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/b25-20-/t14-,15-,16-,17+,19?/m0/s1
• InChIKey: YIVKGVGMDKWGAE-UHHXUGJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(1Z)-2,2,2-trifluoro-1-(phenylimino)ethoxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(1Z)-2,2,2-trifluoro-1-(phenylimino)ethoxy]oxane-2-carboxylate
• Synonyms: 1-(2,2,2-Trifluoro-N-phenylethanimidate)-D-glucopyranuronic Acid Methyl Ester 2,3,4-Triacetate

Database IDs

• CAS Number: 869996-05-4
• PubChem SID: 164235027
• PubChem CID: 11555210

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5591516
• LogD (pH = 7.4): 2.5591516
• Log P: 2.5591516
• Molar Refractivity: 107.1906 cm^3
• Polarizability: 42.176723 Å^3
• Polar Surface Area: 136.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Powder