[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11739482
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| Compound Synonyms | CHEMBL458911 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEVYLFPXBKQRPU-YZXFFQNQSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.845 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.461 |
| Compound Name | [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.105022600000001 |
| Inchi | InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h6,9,12-13,15,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,15-,18+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)[C@H]3[C@]1([C@H](CC[C@@H]3O)C)C)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all