3'-phenyl-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one

• ChemBase ID: 81469
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: O1C2(C1c1ccccc1)C(=O)c1c(cccc1)CC2
• Canonical SMILES: O=C1c2ccccc2CCC21OC2c1ccccc1
• InChI: InChI=1S/C17H14O2/c18-15-14-9-5-4-6-12(14)10-11-17(15)16(19-17)13-7-2-1-3-8-13/h1-9,16H,10-11H2
• InChIKey: KEGOBJMZUSOZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-phenyl-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one
• IUPAC Traditional name: 3'-phenyl-3,4-dihydrospiro[naphthalene-2,2'-oxirane]-1-one
• Synonyms: 2-(Phenylepoxy)tetralone

Database IDs

• MDL Number: MFCD00121714
• PubChem SID: 162068588
• PubChem CID: 2777367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7418585
• LogD (pH = 7.4): 3.7418585
• Log P: 3.7418585
• Molar Refractivity: 72.8486 cm^3
• Polarizability: 28.416595 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true