Proacacipetalin
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
Also Known As: Proacacipetalin|3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-, (S)-|J2.582.434B|(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile|(S)-2-(beta-D-Glucopyranosyloxy)3-methyl-3-butenenitrile|(2S)-2-(beta-D-Glucopyranosyloxy)-3-methylbut-3-enenitrile|(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile|(2S)-3-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-3-enenitrile
| Molecular Formula | C11H17NO6 |
|---|---|
| Molecular Weight | 259.1056 g/mol |
| LogP | -0.8 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 259.1056 |
| Monoisotopic Mass | 259.1056 |
| Heavy Atoms | 18 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 66871-89-4 |
|---|---|
| SMILES | CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChIKey | KVHIMSJVFJPBKJ-MPVQUNCYSA-N |
Product Overview
Proacacipetalin (CAS 66871-89-4), with molecular formula C11H17NO6 and molecular weight 259.1056 g/mol. IUPAC: (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile.
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