(1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate

• ChemBase ID: 169815
• Molecular Formular: C14H18O10
• Molecular Mass: 346.28672
• Monoisotopic Mass: 346.08999678
• SMILES: [C@H]1(C(=O)O[C@H]([C@@H]1OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]([C@@H]1OC(=O)[C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H18O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11+,12+,13+/m1/s1
• InChIKey: DDWMFFZVZXMXCS-VOAKCMCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate
• IUPAC Traditional name: (1R)-2-(acetyloxy)-1-[(2S,3S,4S)-3,4-bis(acetyloxy)-5-oxooxolan-2-yl]ethyl acetate
• Synonyms: D-Gulonic Acid-γ-lactone 2,3,5,6-Tetraacetate; D-Gulono-1,4-lactone 2,3,5,6-Tetraacetate

Database IDs

• CAS Number: 136345-68-1
• PubChem SID: 162263947
• PubChem CID: 71317181

CALCULATED PROPERTIES

• Acid pKa: 15.762274
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.98077154
• LogD (pH = 7.4): -0.98077154
• Log P: -0.98077154
• Molar Refractivity: 71.3848 cm^3
• Polarizability: 30.03589 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 88-93°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G855005

D-Gulono-1,4-lactone derivative.