11,12,13-tris-nor-Eremofil-1(10)-en-7-one
PubChem CID: 6428337
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| Compound Synonyms | 11,12,13-tris-nor-Eremofil-1(10)-en-7-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKKGFWOMSDLRQL-SKDRFNHKSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.971 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.592 |
| Compound Name | 11,12,13-tris-nor-Eremofil-1(10)-en-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.406905 |
| Inchi | InChI=1S/C12H18O/c1-9-4-3-5-10-6-7-11(13)8-12(9,10)2/h5,9H,3-4,6-8H2,1-2H3/t9-,12+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(CC(=O)CC2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients