(1R,5R,9R,11R)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
PubChem CID: 162929011
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,9R,11R)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOPKITGVIQRWBI-JLNYLFASSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.281 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.157 |
| Compound Name | (1R,5R,9R,11R)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9497955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12+,13+,15-/m0/s1 |
| Smiles | C[C@]1(C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)O)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