(4aR,5R,8aR,9aR)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
PubChem CID: 145951305
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| Compound Synonyms | CHEMBL4175278 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8aR,9aR)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKLAKRKLDXLWBM-YYWQGFNFSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.804 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.503 |
| Compound Name | (4aR,5R,8aR,9aR)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-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 | -2.6585971999999995 |
| Inchi | InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,9,11,13H,6-7H2,1-3H3/t9-,11-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC3=C(C(=O)O[C@@H]3C[C@@]2(C=CC1=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients