[(3R,5S,6E,9E)-3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl] acetate
PubChem CID: 162926782
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5S,6E,9E)-3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLGQRSOTUUUFOF-KFYSBKOTSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.244 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.978 |
| Compound Name | [(3R,5S,6E,9E)-3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6398234 |
| Inchi | InChI=1S/C17H28O4/c1-7-17(6,20)12-15(21-14(3)18)11-13(2)9-8-10-16(4,5)19/h7-8,10-11,15,19-20H,1,9,12H2,2-6H3/b10-8+,13-11+/t15-,17+/m1/s1 |
| Smiles | C/C(=C\[C@H](C[C@](C)(C=C)O)OC(=O)C)/C/C=C/C(C)(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients