(1R,3R,6R,7R,9R,10R,12R)-1,6,10-trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
PubChem CID: 14287137
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,6R,7R,9R,10R,12R)-1,6,10-trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBAMSVPJQFNYQW-NIIHLSIHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.17 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.483 |
| Compound Name | (1R,3R,6R,7R,9R,10R,12R)-1,6,10-trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5987017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@@H]3[C@](C[C@@H]4[C@]3(C4)C)(C[C@H]2OC1=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients