AC1L4KLZ
(2S,3S,4S,5R,6S)-6-[3-(2,2-dibromoethenyl)-2-(hydroxymethyl)-2-methylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: beta-D-Glucopyranuronic acid, 1-(3-(2,2-dibromoethenyl)-2-(hydroxymethyl)-2-methylcyclopropanecarboxylate)|(2S,3S,4S,5R,6S)-6-[3-(2,2-dibromoethenyl)-2-(hydroxymethyl)-2-methylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|1-O-[3-(2,2-Dibromoethen-1-yl)-2-(hydroxymethyl)-2-methylcyclopropane-1-carbonyl]-beta-D-glucopyranuronic acid|1-O-[3-(2,2-Dibromoethenyl)-2-(hydroxymethyl)-2-methylcyclopropane-1-carbonyl]hexopyranuronic acid
| Molecular Formula | C14H18Br2O9 |
|---|---|
| Molecular Weight | 487.93176 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 487.93176 |
| Monoisotopic Mass | 487.93176 |
| Heavy Atoms | 25 |
| Complexity | 579.0 |
Chemical Identifiers
| CAS Number | 82079-69-4 |
|---|---|
| SMILES | CC1(C(C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C=C(Br)Br)CO |
| InChIKey | NYDTYNUXLSCRFN-JSZVJRGMSA-N |
Product Overview
AC1L4KLZ (CAS 82079-69-4), with molecular formula C14H18Br2O9 and molecular weight 487.93176 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[3-(2,2-dibromoethenyl)-2-(hydroxymethyl)-2-methylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
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