4,4,7,9-tetramethyl-1,3,4,5-tetrahydro-2-benzoxepine-1,3-dione

• ChemBase ID: 80938
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: O1C(=O)c2c(cc(cc2CC(C1=O)(C)C)C)C
• Canonical SMILES: Cc1cc2CC(C)(C)C(=O)OC(=O)c2c(c1)C
• InChI: InChI=1S/C14H16O3/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(16)17-12(11)15/h5-6H,7H2,1-4H3
• InChIKey: SYSRZXPYXBNSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,7,9-tetramethyl-1,3,4,5-tetrahydro-2-benzoxepine-1,3-dione
• IUPAC Traditional name: 4,4,7,9-tetramethyl-5H-2-benzoxepine-1,3-dione
• Synonyms: 4,4,7,9-Tetramethyl-1,3,4,5-tetrahydro-2-benzoxepine-1,3-dione

Database IDs

• CAS Number: 23342-31-6
• MDL Number: MFCD00052611
• PubChem SID: 162068057
• PubChem CID: 342463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.973161
• LogD (pH = 7.4): 3.973161
• Log P: 3.973161
• Molar Refractivity: 65.1753 cm^3
• Polarizability: 24.985632 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds