(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate

C11H20O6CAS 93635-76-8248.27 g/mol

Open in Covalent MOL file
OOOOHOOH
AcetalAlcoholEsterEther

Properties

Molecular formula
C11H20O6
Molar mass
248.27 g/mol
Exact mass
248.1260 Da
logP
-0.19Crippen estimate
Polar surface area
85.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
S, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
93635-76-8
SMILES
CCOC(=O)[C@](C)([C@@H]([C@H]1COC(O1)(C)C)O)O
InChIKey
BHCHXRCKXIVVCN-XLDPMVHQSA-N
InChI
InChI=1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8-,11+/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.96 (d, J = 7.0 Hz, 1H), 4.46 (q, J = 7.0 Hz, 1H), 4.10 (d, J = 7.0 Hz, 2H), 4.08 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.52 (s, 6H), 1.47 (s, 3H), 1.26 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 121.2, 87.8, 79.0, 73.6, 70.3, 61.4, 28.9, 16.8, 13.6.
[M + H]+
[M + H]+ Calcd for C11H21O6 249.1333
[M + Na]+
[M + Na]+ Calcd for C11H20NaO6 271.1152
[M − H]−
[M − H]− Calcd for C11H19O6 247.1187
Elemental analysis
Anal. Calcd for C11H20O6: C, 53.22; H, 8.12.

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Names and synonyms

1 name
  • D-Arabinonic acid, 2-C-methyl-4,5-O-(1-methylethylidene)-,ethyl ester

Work with (2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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