(2R,3R)-2-[(Benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate

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

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

3 names

2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate
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 (2R,3R)-2-[(Benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate

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 3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-beta-L-erythro-pentofuranose153012-08-959 % 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 Alpha-D-glucopyranose pentabenzoate22415-91-450 % similar Penta-O-benzoyl-alpha-D-mannopyranose41569-33-950 % similar

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

Elsewhere

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