Oleuropein (dialdehyde form)
PubChem CID: 11823361
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | oleuropein (dialdehyde form), SCHEMBL14341571, CHEBI:68988, 2-(3,4-dihydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate, Q27137335 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | True |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLPXUPOZUYGVPD-SILLCRNTSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Oleuropein (dialdehyde form) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.058457678260869 |
| Inchi | InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2- |
| Smiles | C/C=C(/C=O)\C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients