[(1S,2R,5S,9R,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate
PubChem CID: 162867886
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,5S,9R,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUFPYOKJDZVLEN-MDELZEAXSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.252 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.784 |
| Compound Name | [(1S,2R,5S,9R,10E,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.840855000000001 |
| Inchi | InChI=1S/C22H36O5/c1-15(2)22-11-9-20(5,25)14-18(24)13-16(3)7-8-19(26-17(4)23)21(6,27-22)10-12-22/h9,11,15-16,19,25H,7-8,10,12-14H2,1-6H3/b11-9+/t16-,19+,20-,21-,22-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]2(CC[C@@](O2)(/C=C/[C@](CC(=O)C1)(C)O)C(C)C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients