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

• ChemBase ID: 191285
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C20H24O5/c1-6-19(14(21)13-10-8-12(3)9-11-13)15-18(4,5)25-17(23)20(15,19)16(22)24-7-2/h8-11,15H,6-7H2,1-5H3
• InChIKey: PWCDZPYPVWZCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247195
• PubChem CID: 2921197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5877643
• LogD (pH = 7.4): 3.5877643
• Log P: 3.5877643
• Molar Refractivity: 91.9441 cm^3
• Polarizability: 36.178375 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