[(1R,2R,4R,6R,8R,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 3-methylbutanoate
PubChem CID: 76325291
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3120627 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,6R,8R,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JENRVVOVQAIGRV-FVGIVATJSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.328 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.513 |
| Compound Name | [(1R,2R,4R,6R,8R,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0640156000000003 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)6-17(22)24-15-9-20(5)16(26-20)8-13(21)11(3)7-14-18(15)12(4)19(23)25-14/h7,10,13-16,18,21H,4,6,8-9H2,1-3,5H3/b11-7+/t13-,14-,15-,16-,18+,20-/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@H]1O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients