chempirical

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

C15H26O6CAS 154026-95-6302.37 g/mol

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AcetalEsterEther

Properties

Molecular formula
C15H26O6
Molar mass
302.37 g/mol
Exact mass
302.1729 Da
logP
2.19Crippen estimate
Polar surface area
71.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
154026-95-6
SMILES
CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIKey
NGABCYSYENPREI-NEPJUHHUSA-N
InChI
InChI=1S/C15H26O6/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1

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Names and synonyms

4 names
  • D-Erythro-hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, 6-acetate
  • D-Erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, acetate
  • 2-[(4R,6S)-6-(Acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid tert-butyl ester
  • [(4R,6S)-6-Acetoxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl]acetic acid tert-butyl ester

Work with tert-Butyl 2-[(4R,6S)-2,2-dimethyl-6-[(methylcarbonyloxy)methyl]-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-hexonate124655-09-064 % similar 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125971-94-061 % similar 1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125995-13-361 % similar tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate124752-23-457 % similar Triacetin102-76-140 % similar 1,3-Diacetoxy-2-(acetoxymethoxy)propane86357-13-339 % similar Tetrahydrofurfuryl acetate637-64-936 % similar 4-(1,1-Dimethylethyl) hydrogen L-aspartate3057-74-736 % similar

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

Same formula

Tributyrin60-01-5

Elsewhere

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