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

• ChemBase ID: 81534
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: O1C2(C1)C(=O)c1ccccc1CC2
• Canonical SMILES: O=C1c2ccccc2CCC21CO2
• InChI: InChI=1S/C11H10O2/c12-10-9-4-2-1-3-8(9)5-6-11(10)7-13-11/h1-4H,5-7H2
• InChIKey: CHGPYGOJOAHIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one
• IUPAC Traditional name: 3,4-dihydrospiro[naphthalene-2,2'-oxirane]-1-one
• Synonyms: 2,a-Epoxytetral-1-one

Database IDs

• MDL Number: MFCD00219018
• PubChem SID: 162068653
• PubChem CID: 2777425

CALCULATED PROPERTIES

• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9576182
• LogD (pH = 7.4): 1.9576182
• Log P: 1.9576182
• Molar Refractivity: 48.5658 cm^3
• Polarizability: 18.81567 Å^3