[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
PubChem CID: 155540847
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| Compound Synonyms | CHEMBL4516723 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKIDGUZXBGGNBZ-WUPAGFOASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.148 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.369 |
| Compound Name | [(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.789172200000001 |
| Inchi | InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@@]3(CC[C@]1(O3)O)C)COC(=O)C)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients