6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

• ChemBase ID: 171813
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: C1(=O)C2OC(C=C1)OC2
• Canonical SMILES: O=C1C=CC2OC1CO2
• InChI: InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2
• InChIKey: LCOGJKFAVXDKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
• IUPAC Traditional name: 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
• Synonyms: Isolevoglucosenone

Database IDs

• PubChem SID: 164227723
• PubChem CID: 3563503

CALCULATED PROPERTIES

• Acid pKa: 19.815712
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6322261
• LogD (pH = 7.4): 0.6322261
• Log P: 0.6322261
• Molar Refractivity: 30.0402 cm^3
• Polarizability: 11.618892 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true