8-phenyl-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

• ChemBase ID: 56109
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C1(=O)C2C3CC(c4ccccc4)C(C3)C2C(=O)O1
• Canonical SMILES: O=C1OC(=O)C2C1C1CC2CC1c1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-12-9-6-10(8-4-2-1-3-5-8)11(7-9)13(12)15(17)18-14/h1-5,9-13H,6-7H2
• InChIKey: QVZKCYULUXLGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
• IUPAC Traditional name: 8-phenyl-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
• Synonyms: 5-Phenylhexahydro-4,7-methano-2-benzofuran-1,3-dione

Database IDs

• MDL Number: MFCD07366553
• PubChem SID: 162060872
• PubChem CID: 12553363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3336396
• LogD (pH = 7.4): 2.3336396
• Log P: 2.3336396
• Molar Refractivity: 64.218 cm^3
• Polarizability: 25.558031 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false