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

• ChemBase ID: 88005
• Molecular Formular: C14H19ClO9
• Molecular Mass: 366.74826
• Monoisotopic Mass: 366.07175987
• SMILES: O1[C@@H]([C@H]([C@H]([C@H]([C@@H]1Cl)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Cl)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H19ClO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: BYWPSIUIJNAJDV-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-chlorooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-chlorooxan-2-yl]methyl acetate
• Synonyms: Acetochloro-alpha-D-mannose; (2R,3R,4S,5S,6R)-2-(Acetoxymethyl)-6-chlorotetrahydro-2H-pyran-3,4,5-triyl triacetate; 2,3,4,6-Tetra-O-acetyl-alpha-D-mannopyranosyl chloride

Database IDs

• CAS Number: 14257-40-0
• MDL Number: MFCD00067355
• PubChem SID: 162075045
• PubChem CID: 26470350

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.025720453
• LogD (pH = 7.4): 0.025720453
• Log P: 0.025720453
• Molar Refractivity: 76.067 cm^3
• Polarizability: 31.798939 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR3850T

Stabilised with 2% calcium carbonate