[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]methyl acetate

• ChemBase ID: 160686
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: [C@H]1([C@@H]([C@H](O[C@@H]1COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@@H]([C@@H]1OC(=O)C)COC(=O)C
• InChI: InChI=1S/C14H20O9/c1-7(15)19-5-11-13(21-9(3)17)14(22-10(4)18)12(23-11)6-20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-/m1/s1
• InChIKey: LRVQZSOYVOEEPQ-AAVRWANBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]methyl acetate
• Synonyms: 2,5-Anhydro-D-mannitol Peracetate; 2,5-Anhydro-D-mannitol Tetraacetate

Database IDs

• CAS Number: 65729-88-6
• PubChem SID: 162254821
• PubChem CID: 12983265

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.80381364
• LogD (pH = 7.4): -0.80381364
• Log P: -0.80381364
• Molar Refractivity: 71.4995 cm^3
• Polarizability: 29.858467 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A649010

Protected 2,5-Anhydro-D-mannitol.