(2H12)-1,5,7,11-tetraoxaspiro[5.5]undecane

• ChemBase ID: 178304
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C1OC2(OCC1)OCCCO2
• Canonical SMILES: C1COC2(OC1)OCCCO2
• InChI: InChI=1S/C7H12O4/c1-3-8-7(9-4-1)10-5-2-6-11-7/h1-6H2
• InChIKey: PCEBNPHEKQSKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)-1,5,7,11-tetraoxaspiro[5.5]undecane
• IUPAC Traditional name: (^2H₁₂)-1,5,7,11-tetraoxaspiro[5.5]undecane
• Synonyms: 1,5,7,11-Tetraoxaspiro[5.5]undecane-d12; 1,3-Propanediol Cyclic Orthocarbonate-d12; NSC 194647-d12; Tetraoxaspiroundecane-d12

Database IDs

• CAS Number: 1219176-62-1
• PubChem SID: 164234214
• PubChem CID: 46783052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0914629
• LogD (pH = 7.4): 1.0914629
• Log P: 1.0914629
• Molar Refractivity: 37.3598 cm^3
• Polarizability: 15.046334 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T306002

Used to design a new dental restorative material.

REFERENCES

• Byerley, T., et al.: Dent. Mater., 8, 345 (1992)
• Deslongchamps, P., et al.: Helv. Chim. Acta, 79, 41 (1992)
• Ishida, H., et al.: Macromolecules, 30, 1099 (1992)