Lettowienolide
PubChem CID: 102025309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lettowienolide, 1189105-39-2, HY-N10928, CS-0637583, 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQSTWVNVLQVIEE-NTUHNPAUSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.766 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.395 |
| Compound Name | Lettowienolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.508328771428571 |
| Inchi | InChI=1S/C18H22O3/c1-12(2)5-4-6-13(3)7-8-14-9-16(19)10-15-11-17(20)21-18(14)15/h5,7,9-10,19H,4,6,8,11H2,1-3H3/b13-7+ |
| Smiles | CC(=CCC/C(=C/CC1=CC(=CC2=C1OC(=O)C2)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients