2-[(R)-cyano-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate
PubChem CID: 162938418
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(R)-cyano-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C18H21NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPSBHTOJRSLHKS-PTENTFFRSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.818 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.214 |
| Compound Name | 2-[(R)-cyano-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.122 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8147282285714288 |
| Inchi | InChI=1S/C18H21NO9/c1-9(8-26-17(25)10-2-4-11(21)5-3-10)12(6-19)27-18-16(24)15(23)14(22)13(7-20)28-18/h2-5,12-16,18,20-24H,1,7-8H2/t12-,13+,14+,15-,16+,18+/m0/s1 |
| Smiles | C=C(COC(=O)C1=CC=C(C=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients