(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-3-one
PubChem CID: 14110649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMWACJANOINTHG-RNKJKDHYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.15 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.153 |
| Compound Name | (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-3-one |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5436079999999994 |
| Inchi | InChI=1S/C15H22O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h7,9,11,13H,5-6,8H2,1-4H3/t9-,11-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@H]3[C@H](C3(C)C)CC2=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients