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

• ChemBase ID: 164396
• Molecular Formular: C13H23ClO4
• Molecular Mass: 278.77232
• Monoisotopic Mass: 278.1284869
• SMILES: ClC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• Canonical SMILES: ClC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H23ClO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
• InChIKey: TXLXWCARAPIXGH-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6S)-6-(Chloromethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4R-cis)-6-Chloromethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

Database IDs

• CAS Number: 154026-94-5
• PubChem SID: 162258531
• PubChem CID: 9835373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.252579
• LogD (pH = 7.4): 2.252579
• Log P: 2.252579
• Molar Refractivity: 69.6684 cm^3
• Polarizability: 27.985 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369175

A HMG-CoA reductase inhibitor intermediate.

REFERENCES

• Hummel, W., et al.: J. Microbiol. Methods, 9, 201 (1989)
• Jendralla, H., et al.: J. Med. Chem., 34, 2962 (1989)
• Vicenzi, J., et al.: Enzyme Microb. Technol., 20, 494 ( 1997),