(3S,4S)-3-(acetyloxy)-3,4-dihydro-2H-pyran-4-yl acetate

• ChemBase ID: 166752
• Molecular Formular: C9H12O5
• Molecular Mass: 200.18858
• Monoisotopic Mass: 200.06847348
• SMILES: C1=C[C@@H]([C@H](CO1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C=COC[C@@H]1OC(=O)C
• InChI: InChI=1S/C9H12O5/c1-6(10)13-8-3-4-12-5-9(8)14-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9-/m0/s1
• InChIKey: OWKCFBYWQGPLSJ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-(acetyloxy)-3,4-dihydro-2H-pyran-4-yl acetate
• IUPAC Traditional name: (3S,4S)-3-(acetyloxy)-3,4-dihydro-2H-pyran-4-yl acetate
• Synonyms: 1,5-Anhydro-2-deoxy-D-erythro-pent-1-enitol 3,4-diacetate; 1,2-Dideoxy-D-erythro-pent-1-enopyranose Diacetate; Di-O-acetyl-D-arabinal; 3,4-Di-O-acetyl-D-ribal; D-Di-O-acetylarabinal

Database IDs

• CAS Number: 3945-17-3
• PubChem SID: 162260885
• PubChem CID: 7168229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.124754325
• LogD (pH = 7.4): -0.124754325
• Log P: -0.124754325
• Molar Refractivity: 46.1196 cm^3
• Polarizability: 18.684963 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Liquid