ethyl 6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

• ChemBase ID: 191278
• Molecular Formular: C19H21BrO5
• Molecular Mass: 409.27104
• Monoisotopic Mass: 408.05723577
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)Br)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C19H21BrO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3
• InChIKey: HHJZEZAEEBZHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
• IUPAC Traditional name: ethyl 6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

Database IDs

• PubChem SID: 164247188
• PubChem CID: 2920291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8430955
• LogD (pH = 7.4): 3.8430955
• Log P: 3.8430955
• Molar Refractivity: 94.5257 cm^3
• Polarizability: 37.269356 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds