(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate

• ChemBase ID: 178252
• Molecular Formular: C36H36Cl3NO6
• Molecular Mass: 685.03314
• Monoisotopic Mass: 683.16082092
• SMILES: O1C([C@H]([C@H]([C@H]([C@@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: N=C(C(Cl)(Cl)Cl)OC1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/t30-,31+,32+,33-,34?/m1/s1
• InChIKey: LMICALCPRSCSMO-BJPULKCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate
• IUPAC Traditional name: (3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate
• Synonyms: 2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose 2,2,2-Trichloroethanimidate; 2,3,4,6-Tetra-O-benzyl-D-galactopyranose Trichloroacetimidate

Database IDs

• CAS Number: 132748-02-8
• PubChem SID: 164234162
• PubChem CID: 12188071

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 8.702289
• LogD (pH = 7.4): 8.710857
• Log P: 8.710968
• Molar Refractivity: 190.7856 cm^3
• Polarizability: 70.868805 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: White Solid
• Melting Point: 78-79°C

Safety Information

• Storage Warning: Store in Freezer