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

• ChemBase ID: 191304
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)CC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)CC)(C)C
• InChI: InChI=1S/C21H26O5/c1-6-13-9-11-14(12-10-13)15(22)20(7-2)16-19(4,5)26-18(24)21(16,20)17(23)25-8-3/h9-12,16H,6-8H2,1-5H3
• InChIKey: ZENLQLHLORXWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247214
• PubChem CID: 3722778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.032333
• LogD (pH = 7.4): 4.032333
• Log P: 4.032333
• Molar Refractivity: 96.5451 cm^3
• Polarizability: 38.014072 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