5-(naphthalen-1-yl)oxolan-2-one

• ChemBase ID: 167688
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc2c(c1C1OC(=O)CC1)cccc2
• Canonical SMILES: O=C1CCC(O1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H12O2/c15-14-9-8-13(16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2
• InChIKey: XWWREWOYBQYSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)oxolan-2-one
• IUPAC Traditional name: 5-(naphthalen-1-yl)oxolan-2-one
• Synonyms: 5-Naphthyl-3,4,5-trihydrofuran-2-one; Dihydro-5-(1-naphthalenyl)-2-furanone

Database IDs

• CAS Number: 180987-85-3
• PubChem SID: 162261821
• PubChem CID: 2794007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9232683
• LogD (pH = 7.4): 2.9232683
• Log P: 2.9232683
• Molar Refractivity: 61.0411 cm^3
• Polarizability: 25.268665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true