3'-(4-methylphenyl)-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one

• ChemBase ID: 85031
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: O1C2(C1c1ccc(cc1)C)C(=O)c1ccccc1C2
• Canonical SMILES: Cc1ccc(cc1)C1OC21Cc1c(C2=O)cccc1
• InChI: InChI=1S/C17H14O2/c1-11-6-8-12(9-7-11)16-17(19-16)10-13-4-2-3-5-14(13)15(17)18/h2-9,16H,10H2,1H3
• InChIKey: ZULDHUGNBSXZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-methylphenyl)-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one
• IUPAC Traditional name: 3'-(4-methylphenyl)-1H-spiro[indene-2,2'-oxirane]-3-one
• Synonyms: 2-(4-Methylbenzylidene)-1-indanoneepoxide

Database IDs

• MDL Number: MFCD00220670
• PubChem SID: 162072147
• PubChem CID: 2795073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8107111
• LogD (pH = 7.4): 3.8107111
• Log P: 3.8107111
• Molar Refractivity: 73.2888 cm^3
• Polarizability: 28.33716 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true