2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

C₁₉H₁₄F₂O₆CAS 122111-01-7376.31 g/mol

Open in Covalent MOL file

Alkyl halide Ester Lactone

Properties

Molecular formula: C₁₉H₁₄F₂O₆
Molar mass: 376.31 g/mol
Exact mass: 376.0758 Da
logP: 2.63Crippen estimate
Polar surface area: 78.9 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

122111-01-7

SMILES

O=C(OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1

InChIKey

SHHNEUNVMZNOID-HUUCEWRRSA-N

InChI

InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1

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

Names and synonyms

2 names

D-Erythro-Pentonic acid, 2-deoxy-2,2-difluoro-, γ-lactone, 3,5-dibenzoate
2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Work with 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

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

(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-972 % similar Glyceryl tribenzoate614-33-553 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate122111-11-953 % similar α-D-Erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate134877-42-253 % similar 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-652 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-250 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-547 % similar Isobutyl benzoate120-50-347 % similar

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

Elsewhere

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