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84065-98-5 | Methyl 4-Deoxy-4-fluoro-α-D-glucose Tribenzoate
CAS No: 84065-98-5 Catalog No: AG004PXR MDL No:
Product Description
Catalog Number:
AG004PXR
Chemical Name:
Methyl 4-Deoxy-4-fluoro-α-D-glucose Tribenzoate
CAS Number:
84065-98-5
Molecular Formula:
C28H25FO8
Molecular Weight:
508.4917
IUPAC Name:
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
InChI:
InChI=1S/C28H25FO8/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1
InChI Key:
DIJCUJJYNKHAJY-NRUNVSGISA-N
SMILES:
CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)F
EC Number:
617-527-2
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
508.153g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
508.498g/mol
Monoisotopic Mass:
508.153g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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