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

C₁₃H₂₃ClO₄CAS 154026-94-5278.77 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ester Ether

Properties

Molecular formula: C₁₃H₂₃ClO₄
Molar mass: 278.77 g/mol
Exact mass: 278.1285 Da
logP: 2.87Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3
Stereocentres: R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

154026-94-5

SMILES

CC1(O[C@H](C[C@H](O1)CCl)CC(=O)OC(C)(C)C)C

InChIKey

TXLXWCARAPIXGH-ZJUUUORDSA-N

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

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Names and synonyms

1 names

(4R-Cis)-6-chloromethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate124655-09-070 % similar 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125971-94-067 % similar 1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125995-13-367 % similar tert-Butyl 2-[(4R,6S)-2,2-dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl]acetate154026-95-664 % similar tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate124752-23-463 % similar tert-Butyl chloroacetate107-59-545 % similar 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane4362-40-741 % similar (R)-(+)-4-Chloromethyl-2,2-dimethyl-1,3-dioxolane57044-24-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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