chempirical

Acetobromo-α-D-glucuronic acid methyl ester

C13H17BrO9CAS 21085-72-3397.17 g/mol

Open in Covalent MOL file
OOOBrOOOOOO
Alkyl halideEsterEther

Properties

Molecular formula
C13H17BrO9
Molar mass
397.17 g/mol
Exact mass
396.0056 Da
Melting point
106–107 °C
logP
0.07Crippen estimate
Polar surface area
114.4 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
4
Stereocentres
S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
21085-72-3
SMILES
COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
GWTNLHGTLIBHHZ-SVNGYHJRSA-N
InChI
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • α-D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate
  • Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate, α-D-
  • α-D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate
  • Glucuronic acid, 1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate
  • Methyl acetobromoglucuronate
  • Methyl 2,3,4-tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranosyluronate
  • Methyl 2,3,4-tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranuranate
  • Methyl (tri-O-acetyl-α-D-glucopyranosyl bromide)uronate
  • Methyl 1-bromo-1-deoxy-2,3,4-tri-O-acetyl-α-D-glucopyranuronate
  • Methyl α-acetobromglucuronate
  • Methyl α-acetobromoglucuronate
  • Methyl 2,3,4-tri-O-acetyl-α-bromoglucuronate
  • Methyl 2,3,4-tri-O-acetyl-1-bromo-α-D-glucopyranuronate
  • Methyl (2,3,4-tri-O-acetyl-α-D-glucopyranosyl bromide)uronate

Work with Acetobromo-α-D-glucuronic acid methyl ester

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

Methyl 1,2,3,4-tetra-O-acetyl-β-D-glucopyranuronate7355-18-270 % similar α-Acetobromogalactose3068-32-450 % similar 1-Bromoethyl acetate40258-78-441 % similar (+)-Diacetyl-L-tartaric anhydride6283-74-541 % similar D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate61259-48-140 % similar Methyl 2-bromopropanoate5445-17-037 % similar 1,2,3-Tri-O-acetyl-5-deoxy-β-D-ribofuranose62211-93-236 % similar Methyl acetate79-20-935 % similar

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

Elsewhere

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