(E,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one
PubChem CID: 14432587
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DARLMVMUSMRSIS-KZQGYNQESA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -5.052 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.772 |
| Compound Name | (E,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.797735733333334 |
| Inchi | InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m1/s1 |
| Smiles | C[C@H](CCCC1=COC=C1)CC(=O)C/C(=C/CCC2=COC=C2)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients