(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID: 15432583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQKQHNINKXEAMZ-ADEWGFFLSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.201 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.38 |
| Compound Name | (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2883265999999995 |
| Inchi | InChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C(=O)[C@H]1CCC(=O)C)C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients