tert-butyl 2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 170794
• Molecular Formular: C13H24O5
• Molecular Mass: 260.32666
• Monoisotopic Mass: 260.16237387
• SMILES: C([C@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)O
• Canonical SMILES: OC[C@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10-/m1/s1
• InChIKey: CFRUAOXMCVQMFP-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: 2,4-Dideoxy-3,5-O-(1-methylethylidene)-L-threo-Hexonic Acid 1,1-Dimethylethyl Ester; (4R,6R)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 407577-54-2
• PubChem SID: 164226704
• PubChem CID: 71749134

CALCULATED PROPERTIES

• Acid pKa: 14.666462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8979871
• LogD (pH = 7.4): 0.8979871
• Log P: 0.8979871
• Molar Refractivity: 66.6174 cm^3
• Polarizability: 26.77086 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946655

A useful synthetic intermediate in the preparation of Rosuvastatin (R700500) and its derivatives.