[(3S,5S,6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate
PubChem CID: 162848527
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,5S,6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXXJTACQKRRZET-WCEBEWAISA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.1 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.885 |
| Compound Name | [(3S,5S,6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.891924199999999 |
| Inchi | InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3/b13-10+/t16-,17-/m1/s1 |
| Smiles | CC(=CC(=O)C/C(=C/[C@H](C[C@@](C)(C=C)O)OC(=O)C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaomorpha Coronans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients