chempirical

Sucrose acetate isobutyrate

C40H62O19CAS 126-13-6846.92 g/mol

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AcetalEsterEther

Properties

Molecular formula
C40H62O19
Molar mass
846.92 g/mol
Exact mass
846.3885 Da
Density
1.146 g/mL (at 25 °C)
logP
2.99Crippen estimate
Polar surface area
238.1 Ų
H-bond donors / acceptors
0 / 19
Rotatable bonds
19
Stereocentres
R, S, R, R, R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
126-13-6
SMILES
CC(=O)OC[C@H]1O[C@@](COC(=O)C(C)C)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIKey
ZNEBZIJCDDCNRC-SWTLDUCYSA-N
InChI
InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • α-D-Glucopyranoside, 6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-β-D-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylpropanoate)
  • Sucrose, diacetate hexaisobutyrate
  • Isobutyric acid, hexaester with sucrose diacetate
  • SAIB
  • Saccharose acetate isobutyrate
  • Sucrose acetoisobutyrate
  • SAIB 100S
  • Sucrose acetate isobutanoate
  • SAIB FG
  • SAIB 100
  • E 444
  • Sustane SAIB MCT
  • Binester SAAB

Work with Sucrose acetate isobutyrate

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

Sucrose octaacetate126-14-772 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-148 % similar β-D-Galactose pentaacetate4163-60-448 % similar α-D-Mannose pentaacetate4163-65-948 % similar Penta-O-acetyl-α-D-glucopyranose604-68-248 % similar β-D-Glucose pentaacetate604-69-348 % similar Glucose pentaacetate83-87-448 % similar Octaacetyl-β-maltose22352-19-846 % similar

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

Elsewhere

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