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79580-70-4 | Methyl 2,3,6-tri-O-benzoyl-4-O-trifluoromethanesulfonyl-a-D-galactopyranoside
CAS No: 79580-70-4 Catalog No: AG0057R1 MDL No:
Product Description
Catalog Number:
AG0057R1
Chemical Name:
Methyl 2,3,6-tri-O-benzoyl-4-O-trifluoromethanesulfonyl-a-D-galactopyranoside
CAS Number:
79580-70-4
Molecular Formula:
C29H25F3O11S
Molecular Weight:
638.5624
IUPAC Name:
[(2R,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
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
InChI Key:
WEFZNIIQVROKGK-SUWSLWCISA-N
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
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
638.107g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
638.563g/mol
Monoisotopic Mass:
638.107g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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