(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

C20H17FO6CAS 874638-80-9372.35 g/mol

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Alkyl halideEsterLactone

Properties

Molecular formula
C20H17FO6
Molar mass
372.35 g/mol
Exact mass
372.1009 Da
Melting point
132.9–133.1 °C
logP
2.72Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5
Stereocentres
R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
874638-80-9
SMILES
C[C@]1(F)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey
OUKYMZJNLWKCSO-JXXFODFXSA-N
InChI
InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1

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Names and synonyms

1 names
  • D-Erythro-Pentonic acid, 2-deoxy-2-fluoro-2-methyl-, γ-lactone, 3,5-dibenzoate, (2R)-

Work with (2R)-2-Deoxy-2-fluoro-2-methyl-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,3R)-2-[(Benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate122111-01-772 % similar 3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-beta-L-erythro-pentofuranose153012-08-956 % similar 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-655 % 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 Glyceryl tribenzoate614-33-550 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-247 % similar Alpha-D-glucopyranose pentabenzoate22415-91-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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