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

• ChemBase ID: 110229
• Molecular Formular: C36H46N8O11
• Molecular Mass: 766.79744
• Monoisotopic Mass: 766.32860433
• 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
• Canonical 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
• 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

NAMES AND DATABASE IDS

Names

• 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
• 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
• Synonyms: CYANOETHYL SUCROSE

Database IDs

• CAS Number: 18304-13-7
• EC Number: 242-187-3
• PubChem SID: 162096377
• PubChem CID: 87570

CALCULATED PROPERTIES

• H Acceptors: 19
• H Donor: 0
• LogD (pH = 5.5): -1.2002636
• LogD (pH = 7.4): -1.2002636
• Log P: -1.2002636
• Molar Refractivity: 184.8901 cm^3
• Polarizability: 72.35613 Å^3
• Polar Surface Area: 291.85 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05214191

MP Biomedicals Rare Chemical collection