[(3S,3aR,4S,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-2,8-dioxo-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 155525633
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| Compound Synonyms | CHEMBL4457414 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aR,4S,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-2,8-dioxo-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPMBKMRFHHKKBU-LAZUAQPYSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.27 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.057 |
| Compound Name | [(3S,3aR,4S,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-2,8-dioxo-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7458164000000007 |
| Inchi | InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-8-20(5,24)12-7-13(21)10(3)15(12)17-16(14)11(4)19(23)26-17/h6,11-12,14,16-17,24H,7-8H2,1-5H3/b9-6-/t11-,12+,14-,16+,17+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]([C@@H]2CC(=O)C(=C2[C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C)(C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients