5-phenyl-octahydro-2-benzofuran-1,3-dione

• ChemBase ID: 56099
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1cccc(c1)C1CCC2C(C1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2C1CC(CC2)c1ccccc1
• InChI: InChI=1S/C14H14O3/c15-13-11-7-6-10(8-12(11)14(16)17-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
• InChIKey: LZYYSHYKQSQTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-octahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-phenyl-hexahydro-2-benzofuran-1,3-dione
• Synonyms: 5-Phenylhexahydro-2-benzofuran-1,3-dione

Database IDs

• CAS Number: 336185-24-1
• MDL Number: MFCD02322413
• PubChem SID: 162060862
• PubChem CID: 12553371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.667896
• LogD (pH = 7.4): 2.667896
• Log P: 2.667896
• Molar Refractivity: 61.524 cm^3
• Polarizability: 24.443296 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