3'-phenyl-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one

• ChemBase ID: 81525
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: O1C2(C1c1ccccc1)C(=O)c1ccccc1C2
• Canonical SMILES: O=C1c2ccccc2CC21OC2c1ccccc1
• InChI: InChI=1S/C16H12O2/c17-14-13-9-5-4-8-12(13)10-16(14)15(18-16)11-6-2-1-3-7-11/h1-9,15H,10H2
• InChIKey: BPRSFVHQRNUUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-phenyl-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one
• IUPAC Traditional name: 3'-phenyl-1H-spiro[indene-2,2'-oxirane]-3-one
• Synonyms: 2,3-Dihydro-2-phenyl-3-spiroepoxy-1H-indanone

Database IDs

• MDL Number: MFCD00218992
• PubChem SID: 162068644
• PubChem CID: 314984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2972898
• LogD (pH = 7.4): 3.2972898
• Log P: 3.2972898
• Molar Refractivity: 68.2476 cm^3
• Polarizability: 26.571415 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true