(3aR,4aS,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
PubChem CID: 162974718
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aS,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUQPXODYYPYTSX-WCPYMQEGSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.201 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.481 |
| Compound Name | (3aR,4aS,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,9,9a-hexahydrobenzo[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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9861971999999994 |
| 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,1,6-7H2,2-3H3/t9-,10+,11-,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]2(C=CC1=O)C)OC(=O)C3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vernonia Leopoldi (Plant) Rel Props:Source_db:cmaup_ingredients