3,4-dihydrospiro[1-benzopyran-2,1'-cyclobutane]-4-one

• ChemBase ID: 236427
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C1(=O)c2c(OC3(C1)CCC3)cccc2
• Canonical SMILES: O=C1CC2(CCC2)Oc2c1cccc2
• InChI: InChI=1S/C12H12O2/c13-10-8-12(6-3-7-12)14-11-5-2-1-4-9(10)11/h1-2,4-5H,3,6-8H2
• InChIKey: VAHPFHDJAVFATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclobutane]-4-one
• IUPAC Traditional name: 3H-spiro[1-benzopyran-2,1'-cyclobutane]-4-one
• Synonyms: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclobutane]-4-one

Database IDs

• MDL Number: MFCD22196586
• PubChem SID: 164292337
• PubChem CID: 58237899

CALCULATED PROPERTIES

• Acid pKa: 14.624138
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1454659
• LogD (pH = 7.4): 2.1454656
• Log P: 2.1454659
• Molar Refractivity: 52.7661 cm^3
• Polarizability: 20.646227 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%