Racemosalactone E
PubChem CID: 71665533
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| Compound Synonyms | Racemosalactone E, CHEMBL2332653 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,4aR,5S,7S,9aR)-7-hydroxy-3,4a,5-trimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZQRUWPDGTZJEB-ROTUKVCOSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.719 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.984 |
| Compound Name | Racemosalactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7717956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5,8-9,11-13,16H,4,6-7H2,1-3H3/t8-,9+,11-,12+,13+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C=C2[C@@]1(C[C@@H]3[C@H](C(=O)O[C@@H]3C2)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients