[(2R)-4-oxo-4-[(4E,6E,8E,11E)-trideca-4,6,8,11-tetraenoxy]butan-2-yl] (3R)-3-hydroxybutanoate
PubChem CID: 14258872
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-4-oxo-4-[(4E,6E,8E,11E)-trideca-4,6,8,11-tetraenoxy]butan-2-yl] (3R)-3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKXAEQCZZGRRAV-BXQDGFAKSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.793 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.648 |
| Compound Name | [(2R)-4-oxo-4-[(4E,6E,8E,11E)-trideca-4,6,8,11-tetraenoxy]butan-2-yl] (3R)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.6171884 |
| Inchi | InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-20(23)17-19(3)26-21(24)16-18(2)22/h4-5,7-12,18-19,22H,6,13-17H2,1-3H3/b5-4+,8-7+,10-9+,12-11+/t18-,19-/m1/s1 |
| Smiles | C/C=C/C/C=C/C=C/C=C/CCCOC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients