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

• ChemBase ID: 191310
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(C(C)(C)C)cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C23H30O5/c1-8-22(16(24)14-10-12-15(13-11-14)20(3,4)5)17-21(6,7)28-19(26)23(17,22)18(25)27-9-2/h10-13,17H,8-9H2,1-7H3
• InChIKey: PLDYGSKHZGDVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247220
• PubChem CID: 2920756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.619399
• LogD (pH = 7.4): 4.619399
• Log P: 4.619399
• Molar Refractivity: 105.5688 cm^3
• Polarizability: 41.687904 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds