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

• ChemBase ID: 178229
• Molecular Formular: C14H20O10
• Molecular Mass: 348.3026
• Monoisotopic Mass: 348.10564684
• SMILES: [C@H]1([C@H]([C@@H]([C@](OC1)(COC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]1(O)OC[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O10/c1-7(15)20-6-14(19)13(24-10(4)18)12(23-9(3)17)11(5-21-14)22-8(2)16/h11-13,19H,5-6H2,1-4H3/t11-,12+,13-,14+/m0/s1
• InChIKey: RNYYDTIQDTUDOI-RFQIPJPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5S)-3,4,5-tris(acetyloxy)-2-hydroxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5S)-3,4,5-tris(acetyloxy)-2-hydroxyoxan-2-yl]methyl acetate
• Synonyms: L-Sorbopyranose 1,3,4,5-Tetraacetate; 1,3,4,5-Tetra-O-acetyl-L-sorbopyranose

Database IDs

• CAS Number: 109525-53-3
• PubChem SID: 164234139
• PubChem CID: 36688889

CALCULATED PROPERTIES

• Acid pKa: 10.22762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9935058
• LogD (pH = 7.4): -0.9941425
• Log P: -0.99349767
• Molar Refractivity: 72.9668 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: Acetone; Dichloromethane; Toluene
• Apperance: White Crytalline Solid