(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
PubChem CID: 26087951
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCRCLRXVJYXWBA-FRRDWIJNSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.298 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.146 |
| Compound Name | (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.142001 |
| Inchi | InChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1 |
| Smiles | CC1(C[C@@H]2[C@H]1CC(=O)[C@H](CCCC2=C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients