(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
PubChem CID: 101514480
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C11H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMELGIPFIBWPHX-ZCIPGPJXSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.302 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.769 |
| Compound Name | (E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 259.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 259.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.043099599999999905 |
| Inchi | InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2+/t7-,8-,9+,10-,11-/m1/s1 |
| Smiles | C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients