(1R,4R,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one
PubChem CID: 162981323
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFBXOWRALDUHFB-BHPKHCPMSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.518 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.719 |
| Compound Name | (1R,4R,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2931947999999998 |
| Inchi | InChI=1S/C15H24O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h11-13,16-17H,1,3-9H2,2H3/t11-,12-,13-,15+/m1/s1 |
| Smiles | C[C@]1(C[C@H]2[C@H]1CC(=O)[C@H](CCCC2=C)CO)CO |
| 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