[(1R,2S,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
PubChem CID: 163093249
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DETIUJFRMROGKX-VWYCJHECSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.208 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.414 |
| Compound Name | [(1R,2S,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2958653999999994 |
| Inchi | InChI=1S/C13H22O2/c1-8(2)12(14)15-11-7-9-5-6-10(11)13(9,3)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+/m1/s1 |
| Smiles | CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@H]1C2(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Odontophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barbarea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senegalia Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients