ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

• ChemBase ID: 802806
• Molecular Formular: C11H16O5
• Molecular Mass: 228.24174
• Monoisotopic Mass: 228.09977361
• SMILES: O1CCOC21CC(C(=O)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC2(OCCO2)CCC1=O
• InChI: InChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3
• InChIKey: RJAGCEMBOHFZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
• IUPAC Traditional name: ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
• Synonyms: ETHYL 8-OXO-1,4-DIOXASPIRO[4.5]DECANE-7-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 9.923943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8064816
• LogD (pH = 7.4): 0.8052177
• Log P: 0.8064977
• Molar Refractivity: 54.9478 cm^3
• Polarizability: 21.871658 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%