Di(p-tolylidene)sorbitol

C₂₂H₂₆O₆CAS 54686-97-4386.44 g/mol

Properties

Molecular formula: C₂₂H₂₆O₆
Molar mass: 386.44 g/mol
Exact mass: 386.1729 Da
logP: 2.55Crippen estimate
Polar surface area: 77.4 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 5
Stereocentres: R, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 105 ECHA notifiers. Aggregated from 105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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 p,Alpha-DIMETHYLBENZYL ALCOHOL536-50-539 % 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