4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

• ChemBase ID: 796557
• Molecular Formular: C11H18O6
• Molecular Mass: 246.25702
• Monoisotopic Mass: 246.1103383
• SMILES: O1C(O[C@@H]([C@H]1C(=O)OCC)C(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)[C@H]1OC(O[C@@H]1C(=O)OCC)(C)C
• InChI: InChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
• InChIKey: MCNKHXZIPATURB-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• Synonyms: (4S,5S)-Diethyl 2,2-diMethyl-1,3-dioxolane-4,5-dicarboxylate

Database IDs

• CAS Number: 37031-30-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87902874
• LogD (pH = 7.4): 0.87902874
• Log P: 0.87902874
• Molar Refractivity: 57.4558 cm^3
• Polarizability: 23.3285 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%