AC1L4KE8
(2S,3S,4S,5R,6S)-6-[4-[2,2-dichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: beta-D-Glucopyranosiduronic acid, 4-(2,2-dichloro-1-(4-hydroxyphenyl)ethyl)phenyl|4-[2,2-Dichloro-1-(4-hydroxyphenyl)ethyl]phenyl hexopyranosiduronic acid|4-[2,2-Dichloro-1-(4-hydroxyphenyl)ethyl]phenyl beta-D-glucopyranosiduronic acid|(2S,3S,4S,5R,6S)-6-[4-[2,2-dichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 79639-32-0
| Molecular Formula | C20H20Cl2O8 |
|---|---|
| Molecular Weight | 458.05353 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 458.05353 |
| Monoisotopic Mass | 458.05353 |
| Heavy Atoms | 30 |
| Complexity | 563.0 |
Chemical Identifiers
| CAS Number | 79639-32-0 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(Cl)Cl)O |
| InChIKey | FXOOTXHLYWZUOQ-ZNJKZJEWSA-N |
Product Overview
AC1L4KE8 (CAS 79639-32-0), with molecular formula C20H20Cl2O8 and molecular weight 458.05353 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[4-[2,2-dichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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