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

• ChemBase ID: 242662
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C12(C(=O)C3C1OCC3)CCCC2
• Canonical SMILES: O=C1C2CCOC2C21CCCC2
• InChI: InChI=1S/C10H14O2/c11-8-7-3-6-12-9(7)10(8)4-1-2-5-10/h7,9H,1-6H2
• InChIKey: FNAOMPNFIBVSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741193
• PubChem SID: 164298572
• PubChem CID: 71757064

CALCULATED PROPERTIES

• Acid pKa: 16.3982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7611452
• LogD (pH = 7.4): 1.7611452
• Log P: 1.7611452
• Molar Refractivity: 44.4763 cm^3
• Polarizability: 17.735136 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%