CAS 18304-13-7|3-{[(2R,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-3,4-bis(2-cyanoethoxy)-2,5-bis[(2-cyanoethoxy)methyl]oxolan-2-yl]oxy}-4,5-bis(2-cyanoethoxy)-6-[(2-cyanoethoxy)methyl]oxan-3-yl]oxy}propanenitri...

General Information

Structure

Molecular Formula

C₃₆H₄₆N₈O₁₁

Molecular Mass

766.79744

Exact Mass

766.32860433

Charge

InChI

InChI=1S/C36H46N8O11/c37-9-1-17-45-25-28-30(48-20-4-12-40)32(50-22-6-14-42)33(51-23-7-15-43)35(53-28)55-36(27-47-19-3-11-39)34(52-24-8-16-44)31(49-21-5-13-41)29(54-36)26-46-18-2-10-38/h28-35H,1-8,17-27H2/t28-,29-,30-,31-,32+,33-,34+,35-,36+/m1/s1

InChIKey

XCKPLVGWGCWOMD-YYEYMFTQSA-N

Canonic Smiles

N#CCCOC[C@H]1O[C@@]([C@H]([C@@H]1OCCC#N)OCCC#N)(COCCC#N)O[C@H]1O[C@H](COCCC#N)[C@H]([C@@H]([C@H]1OCCC#N)OCCC#N)OCCC#N

Isomeric Smiles

N#CCCOC[C@H]1O[C@H](O[C@]2(COCCC#N)O[C@H](COCCC#N)[C@@H](OCCC#N)[C@@H]2OCCC#N)[C@H](OCCC#N)[C@@H](OCCC#N)[C@@H]1OCCC#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2002636

LogD (pH = 7.4)

-1.2002636

Log P

-1.2002636

Molar Refractivity

184.8901

Polarizability

72.35613

Polar Surface Area

291.85

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-{[(2R,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-3,4-bis(2-cyanoethoxy)-2,5-bis[(2-cyanoethoxy)methyl]oxolan-2-yl]oxy}-4,5-bis(2-cyanoethoxy)-6-[(2-cyanoethoxy)methyl]oxan-3-yl]oxy}propanenitrile

IUPAC name

3-{[(2R,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-3,4-bis(2-cyanoethoxy)-2,5-bis[(2-cyanoethoxy)methyl]oxolan-2-yl]oxy}-4,5-bis(2-cyanoethoxy)-6-[(2-cyanoethoxy)methyl]oxan-3-yl]oxy}propanenitrile

Synonyms

CYANOETHYL SUCROSE

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID