chempirical

Di(p-tolylidene)sorbitol

C22H26O6CAS 54686-97-4386.44 g/mol

Open in Covalent MOL file
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AcetalAlcoholEther

Properties

Molecular formula
C22H26O6
Molar mass
386.44 g/mol
Exact mass
386.1729 Da
logP
2.55Crippen estimate
Polar surface area
77.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
R, S, S, Sin 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
54686-97-4
SMILES
CC1=CC=C(C=C1)C2OC[C@@H](O2)[C@H]([C@@H]([C@@H]3COC(O3)C4=CC=C(C=C4)C)O)O
InChIKey
HDUNAIVOFOKALD-RLCYQCIGSA-N
InChI
InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Bis(P-methylbenzylidene)sorbitol
  • D-Glucitol, bis-O-[(4-methylphenyl)methylene]-
  • Bis-O-[(4-methylphenyl)methylene]-D-glucitol
  • Di-p-tolylidenesorbitol
  • HB 2002
  • MDBS

Work with Di(p-tolylidene)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

Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-745 % similar Bis(3,4-dimethylbenzylidene) sorbitol135861-56-241 % similar 4,4'-Dimethylbenzhydrol885-77-841 % similar 1,3:4,6-Di-O-benzylidene-D-mannitol28224-73-939 % similar Levoglucosan498-07-739 % similar 1-(4-Methylphenyl)ethanol536-50-539 % similar 4-Methyl-2-phenyl-1,3-dioxolane2568-25-438 % similar 2-Acetamido-4,6-O-benzylidene-2-deoxy-D-glucopyranose29776-43-038 % similar

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

Same formula

(+)-Eudesmin29106-36-3 (-)-Eudesmin526-06-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook