Penta-O-acetyl-D-gluconic acid

C16H22O12CAS 17430-71-6406.34 g/mol

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Carboxylic acidEster

Properties

Molecular formula
C16H22O12
Molar mass
406.34 g/mol
Exact mass
406.1111 Da
logP
-0.64Crippen estimate
Polar surface area
168.8 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
10
Stereocentres
R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
17430-71-6
SMILES
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChIKey
KBVULDQKXUWUNV-APIJFGDWSA-N
InChI
InChI=1S/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/t12-,13-,14+,15-/m1/s1

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Names and synonyms

7 names
  • (2R,3S,4R,5R)-2,3,4,5,6-Pentaacetyloxyhexanoic acid
  • (2r,3s,4r,5r)-2,3,4,5,6-Pentaacetoxyhexanoic acid
  • D-Gluconic acid, 2,3,4,5,6-pentaacetate
  • 2,3,4,5,6-Penta-O-acetyl-d-gluconic acid
  • Gluconic acid pentaacetate
  • D-Gluconic acid, pentaacetate
  • Gluconic acid, pentaacetate, D-

Reactions

Work with Penta-O-acetyl-D-gluconic acid

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

D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate61259-48-167 % similar 2,3,4,5,6-Penta-O-acetyl-D-glucose3891-59-656 % similar 1,3,4,6-Tetra-O-acetyl-β-D-mannopyranose18968-05-355 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-554 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-954 % similar ((2R,3S,4S,5R)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl)methyl acetate25878-60-852 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-152 % similar β-D-Galactose pentaacetate4163-60-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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