[(E)-2-[(1S,5S,7R,8S,11S)-11-(2-hydroxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11843704
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| Compound Synonyms | CHEMBL523398 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MVUDXFSQXGOIMY-XXOCYQLOSA-N |
| Fcsp3 | 0.64 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | [(E)-2-[(1S,5S,7R,8S,11S)-11-(2-hydroxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1S,5S,7R,8S,11S)-11-(2-hydroxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.975154200000001 |
| Inchi | InChI=1S/C25H34O6/c1-14(2)11-20(27)30-10-8-18-22-19(12-15(3)26)31-23(28)21(22)16-13-25(18,6)9-7-17(16)24(4,5)29/h8,10-11,16-19,29H,7,9,12-13H2,1-6H3/b10-8+/t16-,17-,18-,19-,25-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1C2=C([C@H]3C[C@@]1(CC[C@@H]3C(C)(C)O)C)C(=O)O[C@H]2CC(=O)C)C |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H34O6 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Suspensum (Plant) Rel Props:Source_db:cmaup_ingredients