(5aR,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran
PubChem CID: 13874397
Connections displayed (default: 10).
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| Topological Polar Surface Area | 13.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aR,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPZXOTRFHATPCS-UKRRQHHQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.279 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.727 |
| Compound Name | (5aR,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.581257999999999 |
| Inchi | InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CCC3=COC=C23)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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