[(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate

• ChemBase ID: 164178
• Molecular Formular: C14H19ClO9
• Molecular Mass: 366.74826
• Monoisotopic Mass: 366.07175987
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)Cl)OC(=O)C
• InChI: InChI=1S/C14H19ClO9/c1-6(16)20-5-10-12(21-7(2)17)11(15)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13-,14?/m1/s1
• InChIKey: PVHZACAHYMQZEZ-DYPLGBCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate
• Synonyms: 3-Chloro-3-deoxy-D-glucopyranose Tetraacetate; 3-Chloro-3-deoxy-1,2,4,6-tetra-O-acetyl-D-glucopyranose

Database IDs

• CAS Number: 104013-04-9
• PubChem SID: 162258313
• PubChem CID: 57346358

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18655428
• LogD (pH = 7.4): 0.18655428
• Log P: 0.18655428
• Molar Refractivity: 75.5804 cm^3
• Polarizability: 31.791758 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 113-117°C