5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate

• ChemBase ID: 171870
• Molecular Formular: C13H22O6
• Molecular Mass: 274.31018
• Monoisotopic Mass: 274.14163842
• SMILES: C1OC(OCC1(C(=O)OCC)C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC
• InChI: InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3
• InChIKey: IELCLUJNTNQUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate
• IUPAC Traditional name: 5,5-diethyl 2-isopropyl-1,3-dioxane-5,5-dicarboxylate
• Synonyms: 2-(1-Methylethyl)-1,3-dioxane-5,5-dicarboxylic Acid Diethyl Ester; 2-Isopropyl-5,5-dicarbethoxy-1,3-dioxane; 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic Acid 5,5-Diethyl Ester

Database IDs

• CAS Number: 35113-48-5
• PubChem SID: 164227780
• PubChem CID: 12502784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7823036
• LogD (pH = 7.4): 1.7823036
• Log P: 1.7823036
• Molar Refractivity: 66.7185 cm^3
• Polarizability: 26.97103 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Oil

DETAILS

Toronto Research Chemicals - I824425

Can be use in the preparation of Iobitridol (I666700) and Sisomicin (S488500) derivatives.