{5-[(acetyloxy)methyl]oxolan-2-yl}methyl acetate

• ChemBase ID: 162313
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C1CC(OC1COC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC1CCC(O1)COC(=O)C
• InChI: InChI=1S/C10H16O5/c1-7(11)13-5-9-3-4-10(15-9)6-14-8(2)12/h9-10H,3-6H2,1-2H3
• InChIKey: PXKOWWAMUSQKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(acetyloxy)methyl]oxolan-2-yl}methyl acetate
• IUPAC Traditional name: {5-[(acetyloxy)methyl]oxolan-2-yl}methyl acetate
• Synonyms: 2,5-Anhydro-3,4-dideoxy-hexitol Diacetate; 2,5-Bishydroxymethyl Tetrahydrofuran Diacetate

Database IDs

• CAS Number: 6973-62-2
• PubChem SID: 162256448
• PubChem CID: 237333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15192784
• LogD (pH = 7.4): 0.15192784
• Log P: 0.15192784
• Molar Refractivity: 50.7815 cm^3
• Polarizability: 20.755764 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil