chempirical

Alpha-D-glucose pentaacetate

C16H22O11CAS 604-68-2390.34 g/mol

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AcetalEsterEther

Properties

Molecular formula
C16H22O11
Molar mass
390.34 g/mol
Exact mass
390.1162 Da
Melting point
113.3 °C
Boiling point
0.115–4 °C
logP
-0.37Crippen estimate
Polar surface area
140.7 Ų
H-bond donors / acceptors
0 / 11
Rotatable bonds
6
Stereocentres
R, R, R, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
604-68-2
SMILES
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
LPTITAGPBXDDGR-LJIZCISZSA-N
InChI
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1

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Names and synonyms

13 names · show all
  • Penta-O-acetyl-α-D-glucopyranose
  • α-D-Glucopyranose, 1,2,3,4,6-pentaacetate
  • Glucopyranose, pentaacetate, α-D-
  • α-D-Glucopyranose, pentaacetate
  • α-D-Glucose pentaacetate
  • 1,2,3,4,6-Penta-O-acetyl-α-D-glucopyranose
  • Pentaacetyl-α-D-glucose
  • α-D-Glucopyranosyl pentaacetate
  • Pentaacetyl-α-D-glucopyranose
  • NSC 119335
  • NSC 9290
  • 2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl acetate
  • 1,2,3,4,6-Tetra-O-acetyl-α-D-glucopyranoside

Work with Alpha-D-glucose pentaacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

β-D-Galactose pentaacetate4163-60-4Diastereomer Beta-D-Glucose pentaacetate604-69-3Diastereomer Penta-O-acetyl-α-D-galactopyranose4163-59-1Diastereomer α-D-Mannose pentaacetate4163-65-9Diastereomer Glucose pentaacetate83-87-4Stereoisomer ((2R,3S,4S,5R)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl)methyl acetate25878-60-8Stereoisomer

Similar compounds

1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-597 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-997 % similar Octaacetyl-β-maltose22352-19-891 % similar Alpha-D-cellobiose octaacetate5346-90-791 % similar 1,3,4,6-Tetra-O-acetyl-β-D-mannopyranose18968-05-373 % similar Alpha-Acetobromogalactose3068-32-469 % similar 2,3,4,6-Tetraacetyl-α-D-glucopyranosyl bromide572-09-869 % similar 2-Amino-2-deoxy-1,3,4,6-tetra-O-acetyl-β,D-glucopyranose hydrochloride10034-20-569 % similar

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

Same formula

2,3,4,5,6-Penta-O-acetyl-D-glucose3891-59-6 Monotropein5945-50-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook