chempirical

Penta-O-acetyl-D-gluconic acid

C16H22O12CAS 17430-71-6406.34 g/mol

Open in Covalent MOL file
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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

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

Weigh it out

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

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-

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 Penta-O-acetyl-α-D-galactopyranose4163-59-152 % similar β-D-Galactose pentaacetate4163-60-452 % similar α-D-Mannose pentaacetate4163-65-952 % similar Penta-O-acetyl-α-D-glucopyranose604-68-252 % similar β-D-Glucose pentaacetate604-69-352 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook