ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate

• ChemBase ID: 287217
• Molecular Formular: C10H16F2O5
• Molecular Mass: 254.2278464
• Monoisotopic Mass: 254.09658005
• SMILES: FC(C(=O)OCC)([C@@H]([C@@H]1COC(O1)(C)C)O)F
• Canonical SMILES: CCOC(=O)C([C@@H]([C@@H]1COC(O1)(C)C)O)(F)F
• InChI: InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)7(13)6-5-16-9(2,3)17-6/h6-7,13H,4-5H2,1-3H3/t6-,7+/m0/s1
• InChIKey: OUFRYOWGFSOSEY-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
• Synonyms: Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate

Database IDs

• CAS Number: 95058-92-7
• MDL Number: MFCD08460241
• PubChem SID: 180672748
• PubChem CID: 10824796

CALCULATED PROPERTIES

• Acid pKa: 11.366341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9088835
• LogD (pH = 7.4): 0.90883726
• Log P: 0.9088841
• Molar Refractivity: 52.8138 cm^3
• Polarizability: 21.014221 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%