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

• ChemBase ID: 166017
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: [C@@H]1(C[C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H](C[C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O9/c1-7(15)19-6-13-11(20-8(2)16)5-12(21-9(3)17)14(23-13)22-10(4)18/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14?/m0/s1
• InChIKey: TWQVUVQFUFLAHX-OANWKOAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5040-09-5
• PubChem SID: 162260150
• PubChem CID: 57350274

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4777429
• LogD (pH = 7.4): -0.4777429
• Log P: -0.4777429
• Molar Refractivity: 71.4323 cm^3
• Polarizability: 29.858467 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: 124-126°C