(1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one

• ChemBase ID: 310114
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(=O)[C@@H]2[C@H](C1)CCO2
• Canonical SMILES: O=C1C[C@H]2[C@@H]1OCC2
• InChI: InChI=1S/C6H8O2/c7-5-3-4-1-2-8-6(4)5/h4,6H,1-3H2/t4-,6-/m0/s1
• InChIKey: XKRBHKQNGYBGBD-NJGYIYPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one
• IUPAC Traditional name: (1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one
• Synonyms: rac-(1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26255745
• LogD (pH = 7.4): 0.26255745
• Log P: 0.26255745
• Molar Refractivity: 28.0288 cm^3
• Polarizability: 11.121537 Å^3
• Polar Surface Area: 26.3 Å^2