ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate

• ChemBase ID: 83525
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: O1C(=O)C2C(C1=O)C1(C(=O)OCC)CCC2CC1
• Canonical SMILES: CCOC(=O)C12CCC(CC1)C1C2C(=O)OC1=O
• InChI: InChI=1S/C13H16O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h7-9H,2-6H2,1H3
• InChIKey: KBJJCJHSYJOCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate
• IUPAC Traditional name: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate
• Synonyms: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0~2,6~]undecane-1-carboxylate

Database IDs

• MDL Number: MFCD00213761
• PubChem SID: 162070642
• PubChem CID: 2780452

CALCULATED PROPERTIES

• Acid pKa: 18.797522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.351827
• LogD (pH = 7.4): 1.351827
• Log P: 1.351827
• Molar Refractivity: 59.8854 cm^3
• Polarizability: 24.20545 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true