Vernolepin Methacrylate
PubChem CID: 44579832
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | vernolepin methacrylate, ((3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro(2,3-f)isochromen-4-yl) 2-methylprop-2-enoate, [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-methylprop-2-enoate, CHEMBL484676 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNGDKMLYWZSVCB-WSVVRNJXSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.334 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.497 |
| Compound Name | Vernolepin Methacrylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.693850600000001 |
| Inchi | InChI=1S/C19H20O6/c1-6-19-7-12(24-16(20)9(2)3)13-10(4)18(22)25-15(13)14(19)11(5)17(21)23-8-19/h6,12-15H,1-2,4-5,7-8H2,3H3/t12-,13+,14+,15-,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all