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

• ChemBase ID: 178199
• Molecular Formular: C14H20O10
• Molecular Mass: 348.3026
• Monoisotopic Mass: 348.10564684
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: SHBHJRVMGYVXKK-RGDJUOJXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56822-34-5
• PubChem SID: 164234109
• PubChem CID: 5331187

CALCULATED PROPERTIES

• Acid pKa: 12.317718
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1680377
• LogD (pH = 7.4): -1.1680428
• 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