methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate

• ChemBase ID: 178958
• Molecular Formular: C15H19Cl3O10
• Molecular Mass: 465.66436
• Monoisotopic Mass: 464.00437985
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H19Cl3O10/c1-6(19)25-9-10(26-7(2)20)12(27-8(3)21)14(24-5-15(16,17)18)28-11(9)13(22)23-4/h9-12,14H,5H2,1-4H3/t9-,10-,11-,12+,14+/m0/s1
• InChIKey: CQAAZFFMFWULOT-ZXPJVPCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
• Synonyms: 2,2,2-Trichloroethyl β-D-Glucopyranosiduronic Acid Methyl Ester Triacetate; Trichloroethyl β-D-Glucopyranosiduronic Acid Methyl Ester Triacetate

Database IDs

• CAS Number: 59495-75-9
• PubChem SID: 164234868
• PubChem CID: 14048635

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0752882
• LogD (pH = 7.4): 1.0752882
• Log P: 1.0752882
• Molar Refractivity: 92.7201 cm^3
• Polarizability: 38.2867 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T774160

Protected Glucopyranosiduronic Acid.