chempirical

Bis(3,4-dimethylbenzylidene) sorbitol

C24H30O6CAS 135861-56-2414.50 g/mol

Open in Covalent MOL file
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AcetalAlcoholEther

Properties

Molecular formula
C24H30O6
Molar mass
414.50 g/mol
Exact mass
414.2042 Da
Melting point
267.1–267.9 °C
logP
3.17Crippen estimate
Polar surface area
77.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
S, R, R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
135861-56-2
SMILES
Cc1ccc(C2OC[C@@H]3OC(c4ccc(C)c(C)c4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C
InChIKey
YWEWWNPYDDHZDI-JJKKTNRVSA-N
InChI
InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1

Weigh it out

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Names and synonyms

23 names · show all
  • D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]-
  • 1,3:2,4-Di(3,4-dimethylbenzylidene)sorbitol
  • Millad 3988I
  • DMDBS
  • 1,3:2,4-Di(3,4-dimethylbenzylidene)-D-sorbitol
  • ZC 3
  • 1,3:2,4-Di-O-3,4-dimethylbenzylidene-D-sorbitol
  • Chiclear 390
  • Millad 3998
  • Geniset DXR
  • Nucleating agent 3988
  • Jadewin 3988
  • TH 3988
  • ST-NC 38
  • ZN 3S
  • [1,3]Dioxino[5,4-d]-1,3-dioxin, D-glucitol deriv.
  • 1,3:2,4-Bis-O-[(3,4-dimethylphenyl)methylene]-D-glucitol
  • 1,3:2,4-Bis(3,4-dimethylbenzylidene)sorbitol
  • 1,3:2,4-Bis-O-(3,4-dimethylbenzylidene)-D-sorbitol
  • 1,3:2,4-Bis(3′,4′-dimethylbenzylidene)sorbitol
  • Millad 3988
  • Millad 8C41-10
  • Dimethyldibenzylidene sorbitol

Work with Bis(3,4-dimethylbenzylidene) sorbitol

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

Di(p-tolylidene)sorbitol54686-97-441 % similar 1,3:4,6-Di-O-benzylidene-D-mannitol28224-73-941 % similar Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-736 % similar 2-Acetamido-4,6-O-benzylidene-2-deoxy-D-glucopyranose29776-43-033 % similar Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside13343-63-031 % similar Vanillin propylene glycol acetal68527-74-231 % similar

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

Same formula

(+)-Eplerenone107724-20-9

Elsewhere

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