| CAS Number | 960404-86-8 |
| Catalog Number | AG01FO13(AGN-PC-3H5NL0) |
| Chemical Name | Dapagliflozin Hydroxy Impurity |
| IUPAC Name | (2S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| InChI | InChI=1S/C21H25ClO7/c1-2-28-15-6-3-12(4-7-15)9-13-10-14(5-8-16(13)22)21(27)20(26)19(25)18(24)17(11-23)29-21/h3-8,10,17-20,23-27H,2,9,11H2,1H3/t17?,18?,19?,20?,21-/m0/s1 |
| InChI Key | KYDGWGYAUCJZDV-ALAWOQLPSA-N |
| MDL Number | MFCD32215328 |
| Molecular Formula | C21H25ClO7 |
| Molecular Weight | 424.8720 |
| SMILES | O[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(CC3=CC=C(OCC)C=C3)=C(Cl)C=C2 |
| Synonyms | (2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol,
960404-86-8,
|
| Complexity | 515 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 424.129g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 424.874g/mol |
| Monoisotopic Mass | 424.129g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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