chempirical

Mono-6-O-(P-toluenesulfonyl)-beta-cyclodextrin

C49H76O37SCAS 67217-55-41289.17 g/mol

Open in Covalent MOL file
SOOOOOOOHOHOOHOOHOOHOHOOOOHOHOOOHHOOOOOHOHHOHOHOOHOHOHOHOH
AcetalAlcoholEtherSulfonate ester

Properties

Molecular formula
C49H76O37S
Molar mass
1289.17 g/mol
Exact mass
1288.3786 Da
logP
-13.51Crippen estimate
Polar surface area
577.2 Ų
H-bond donors / acceptors
20 / 37
Rotatable bonds
10
Stereocentres
R, S, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, 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
67217-55-4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O3)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)O)O
InChIKey
URYLJCBFCXEADB-XISQNVKBSA-N
InChI
InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)72-12-21-42-28(62)35(69)49(79-21)85-41-20(11-55)77-47(33(67)26(41)60)83-39-18(9-53)75-45(31(65)24(39)58)81-37-16(7-51)73-43(29(63)22(37)56)80-36-15(6-50)74-44(30(64)23(36)57)82-38-17(8-52)76-46(32(66)25(38)59)84-40-19(10-54)78-48(86-42)34(68)27(40)61/h2-5,15-69H,6-12H2,1H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1

Weigh it out

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

Work with Mono-6-O-(P-toluenesulfonyl)-beta-cyclodextrin

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

(R)-Glycerol 1-(P-toluenesulfonate)41274-09-358 % similar Methyl 2,3-O-isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside4137-56-853 % similar (4S-Trans)-2,2-Dimethyl-4,5-bis[(4-methylphenylsulfonyloxy)methyl]-1,3-dioxolane37002-45-249 % similar (4R,5R)-4,5-Bis[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2,2-dimethyl-[1,3]dioxolane51064-65-449 % similar Beta-cyclodextrin hydrate68168-23-049 % similar α-Cyclodextrin10016-20-349 % similar γ-Cyclodextrin17465-86-049 % similar β-Cyclodextrin7585-39-949 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook