(2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate

• ChemBase ID: 174374
• Molecular Formular: C29H25F3O11S
• Molecular Mass: 638.5624096
• Monoisotopic Mass: 638.10696728
• SMILES: [C@@H]1(O[C@H]([C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F)COC(=O)c1ccccc1)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C29H25F3O11S/c1-38-28-24(42-27(35)20-15-9-4-10-16-20)23(41-26(34)19-13-7-3-8-14-19)22(43-44(36,37)29(30,31)32)21(40-28)17-39-25(33)18-11-5-2-6-12-18/h2-16,21-24,28H,17H2,1H3/t21-,22+,23+,24-,28+/m1/s1
• InChIKey: WEFZNIIQVROKGK-SUWSLWCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate
• Synonyms: Methyl 2,3,6-Tri-O-benzoyl-4-O-trifluoromethanesulfononyl -α-D-galactopyranoside

Database IDs

• CAS Number: 79580-70-4
• PubChem SID: 164230284
• PubChem CID: 11181237

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.2410617
• LogD (pH = 7.4): 7.2410617
• Log P: 7.2410617
• Molar Refractivity: 143.3435 cm^3
• Polarizability: 57.06401 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 137-139°C