4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutane]-7-one

• ChemBase ID: 242135
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C12(C(=O)C3C1OCC3)CCC2
• Canonical SMILES: O=C1C2CCOC2C21CCC2
• InChI: InChI=1S/C9H12O2/c10-7-6-2-5-11-8(6)9(7)3-1-4-9/h6,8H,1-5H2
• InChIKey: JZUWEBMBMMLTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutane]-7-one
• IUPAC Traditional name: 4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutane]-7-one
• Synonyms: 4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutane]-7-one

Database IDs

• MDL Number: MFCD22565987
• PubChem SID: 164298045
• PubChem CID: 71756948

CALCULATED PROPERTIES

• Acid pKa: 16.398172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3165766
• LogD (pH = 7.4): 1.3165766
• Log P: 1.3165766
• Molar Refractivity: 39.8753 cm^3
• Polarizability: 15.89985 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%