chempirical

Alpha-D-cellobiose octaacetate

C28H38O19CAS 5346-90-7678.59 g/mol

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AcetalEsterEther

Properties

Molecular formula
C28H38O19
Molar mass
678.59 g/mol
Exact mass
678.2007 Da
Melting point
226 °C
logP
-0.83Crippen estimate
Polar surface area
238.1 Ų
H-bond donors / acceptors
0 / 19
Rotatable bonds
12
Stereocentres
R, S, R, S, R, R, R, R, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
5346-90-7
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
WOTQVEKSRLZRSX-AXXYRMHMSA-N
InChI
InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • α-D-Cellobiose octaacetate
  • α-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
  • Cellobiose, octaacetate, α-D-
  • α-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-, tetraacetate
  • Octaacetyl-α-cellobiose
  • Octa-O-acetyl-α-D-cellobiose
  • α-Cellobiose octaacetate
  • α-Cellobiopyranose octaacetate
  • NSC 1221
  • NSC 1696

Reactions

Work with Alpha-D-cellobiose octaacetate

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

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.

Octaacetyl-β-maltose22352-19-8Diastereomer

Similar compounds

((2R,3S,4S,5R)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl)methyl acetate25878-60-891 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-191 % similar β-D-Galactose pentaacetate4163-60-491 % similar α-D-Mannose pentaacetate4163-65-991 % similar Alpha-D-glucose pentaacetate604-68-291 % similar Beta-D-Glucose pentaacetate604-69-391 % similar Glucose pentaacetate83-87-491 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-588 % similar

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

Same formula

Sucrose octaacetate126-14-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook