(3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione
PubChem CID: 25016668
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL506745 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCTYUEGJVULBEI-ROBVANNZSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.426 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.103 |
| Compound Name | (3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5010972 |
| Inchi | InChI=1S/C15H18O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,7,10-11,13H,5-6H2,1-3H3/t7-,10+,11+,13+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)[C@@H]3[C@H]1CC(=O)C(=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all