chempirical

1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate

C13H24O5CAS 124655-09-0260.33 g/mol

Open in Covalent MOL file
OOOHOO
AcetalAlcoholEsterEther

Properties

Molecular formula
C13H24O5
Molar mass
260.33 g/mol
Exact mass
260.1624 Da
logP
1.62Crippen estimate
Polar surface area
65.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
124655-09-0
SMILES
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIKey
CFRUAOXMCVQMFP-ZJUUUORDSA-N
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

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

Work with 1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate

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 (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 4-(1,1-Dimethylethyl) hydrogen L-aspartate3057-74-742 % similar Solketal100-79-841 % similar (R)-Solketal14347-78-541 % similar (+)-Solketal22323-82-641 % similar

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

Elsewhere

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