[(4aR,7R,8aS)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate
PubChem CID: 23427760
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DQLVIRKZAZZWMC-SOUVJXGZSA-N |
| Fcsp3 | 0.5882352941176471 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | [(4aR,7R,8aS)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4aR,7R,8aS)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.565932 |
| Inchi | InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m0/s1 |
| Smiles | CC1=C[C@H]2CC3=C(C([C@H]2C[C@H]1OC(=O)C)(C)C)OC=C3 |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients