| CAS Number | 1279691-35-8 |
| Catalog Number | AG000XLM |
| Chemical Name | 1-Chloro-4-(β-D-glucopyranos-1-yl)-2-[4-((S)-tetrahydrofuran-3-yloxy)benzyl]benzene |
| IUPAC Name | (3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| InChI | InChI=1S/C23H27ClO8/c24-18-6-3-15(23(29)22(28)21(27)20(26)19(11-25)32-23)10-14(18)9-13-1-4-16(5-2-13)31-17-7-8-30-12-17/h1-6,10,17,19-22,25-29H,7-9,11-12H2/t17-,19-,20+,21+,22-,23?/m1/s1 |
| InChI Key | YZGOOQZXQOPQNT-DUAROGOTSA-N |
| MDL Number | MFCD34622330 |
| Molecular Formula | C23H27ClO8 |
| Molecular Weight | 466.9087 |
| SMILES | O[C@@]1(C2=CC=C(Cl)C(CC3=CC=C(O[C@@H]4COCC4)C=C3)=C2)[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O |
| Synonyms | Hydroxy Empagliflozin Impurity,
1-Hydroxy Empagliflozin; (3R,4S,5S,6S)-2-(4-chloro-3-(4-((R)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol,
1279691-35-8,
|
| Complexity | 603 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 466.139446g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 466.9g/mol |
| Monoisotopic Mass | 466.139446g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 129Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
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