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

• ChemBase ID: 178200
• Molecular Formular: C14H20O10
• Molecular Mass: 348.3026
• Monoisotopic Mass: 348.10564684
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(O)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12+,13-,14?/m1/s1
• InChIKey: IEOLRPPTIGNUNP-RRYROLNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-hydroxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-hydroxyoxan-2-yl]methyl acetate
• Synonyms: α-D-Galactopyranose 1,3,4,6-Tetraacetate; 1,3,4,6-Tetra-O-acetyl-α-D-galactopyranose

Database IDs

• CAS Number: 19186-40-4
• PubChem SID: 164234110
• PubChem CID: 11057162

CALCULATED PROPERTIES

• Acid pKa: 11.318491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1680382
• LogD (pH = 7.4): -1.1680899
• Log P: -1.1680375
• Molar Refractivity: 72.5294 cm^3
• Polarizability: 30.56413 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 138-140°C