methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 173595
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1CC2(CCC1C(=O)OC)OCCO2
• Canonical SMILES: COC(=O)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H16O4/c1-12-9(11)8-2-4-10(5-3-8)13-6-7-14-10/h8H,2-7H2,1H3
• InChIKey: XUTIURCKMWHHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
• Synonyms: 1,4-Dioxaspiro[4.5]decane-8-carboxylic Acid Methyl Ester; Methyl 1,4-Dioxaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 26845-47-6
• PubChem SID: 164229505
• PubChem CID: 10845708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1169732
• LogD (pH = 7.4): 1.1169732
• Log P: 1.1169732
• Molar Refractivity: 49.506 cm^3
• Polarizability: 19.907328 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303680

A reagnet used in the preparation of pharmaceutical compounds such as high affinity H3 receptor agonists and reverse hydroxamate-based selective TACE inhibitors.

REFERENCES

• Kitbunnadaj, R. et al.: Bioorg. Med. Chem. Lett., 12, 6309 (2005)
• Harada, T. et al.: Bioorg. Med. Chem. Lett., 14, 2897 (2005)