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

• ChemBase ID: 161914
• Molecular Formular: C35H35F3O8S
• Molecular Mass: 672.7078096
• Monoisotopic Mass: 672.20047374
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)O[C@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)46-31-30(25-41-21-26-13-5-1-6-14-26)45-34(44-24-29-19-11-4-12-20-29)33(43-23-28-17-9-3-10-18-28)32(31)42-22-27-15-7-2-8-16-27/h1-20,30-34H,21-25H2/t30-,31+,32+,33-,34-/m1/s1
• InChIKey: ZZAHKHYZOOLOLW-BWNLSPMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: (2R,3S,4R,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-yl trifluoromethanesulfonate
• Synonyms: Phenylmethyl 2,3,6-Tris-O-(phenylmethyl)-β-D-galactopyranoside Trifluoromethanesulfonate; Benzyl 2,3,6-Tri-O- benzyl-4-O-trifluoromethanesulfonyl-β-D-galactopyranoside

Database IDs

• CAS Number: 182760-13-0
• PubChem SID: 162256049
• PubChem CID: 71313916

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 8.582434
• LogD (pH = 7.4): 8.582434
• Log P: 8.582434
• Molar Refractivity: 166.5815 cm^3
• Polarizability: 66.16824 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow Powder