chempirical

3,5-Di-O-(4-methylbenzoyl)-2-deoxy-α-L-erythro-pentofuranosyl chloride

C21H21ClO5CAS 141846-57-3388.84 g/mol

Open in Covalent MOL file
OOOClOO
Alkyl halideEsterEther

Properties

Molecular formula
C21H21ClO5
Molar mass
388.84 g/mol
Exact mass
388.1078 Da
Melting point
118–121 °C
logP
4.04Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5
Stereocentres
S, S, Rin SMILES atom order

Identifiers

CAS number
141846-57-3
SMILES
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](Cl)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIKey
FJHSYOMVMMNQJQ-CEXWTWQISA-N
InChI
InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m1/s1

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Names and synonyms

2 names
  • α-L-Erythro-pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-methylbenzoate)
  • α-L-Erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-methylbenzoate)

Work with 3,5-Di-O-(4-methylbenzoyl)-2-deoxy-α-L-erythro-pentofuranosyl chloride

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

2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-erythro-pentofuranosyl chloride21740-23-876 % similar 1-O-Acetyl-3,5-bis(4-chlorobenzoyl)-2-deoxy-D-ribose1207459-15-154 % similar Ethyl 4-methylbenzoate94-08-647 % similar (-)-Di-P-toluoyl-L-tartaric acid32634-66-543 % similar (+)-Di-P-toluoyl-D-tartaric acid32634-68-743 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-71607-31-340 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-71607-32-440 % similar Methyl P-toluate99-75-240 % similar

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

Same formula

Hoffer'S chlorosugar4330-21-6

Elsewhere

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