Epicacalone
PubChem CID: 21635815
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| Compound Synonyms | Epicacalone, (4S,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo(f)(1)benzofuran-9-one, (4S,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one, CHEMBL491540, 60428-00-4 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNNQNPHIASWXBS-AYVTZFPOSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.02 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.706 |
| Compound Name | Epicacalone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0468527555555553 |
| Inchi | InChI=1S/C15H18O3/c1-8-5-4-6-10-11(8)15(3,17)12-9(2)7-18-14(12)13(10)16/h7-8,17H,4-6H2,1-3H3/t8-,15-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1[C@](C3=C(C2=O)OC=C3C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all