(1R,5R,9R)-5-methoxy-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
PubChem CID: 162970655
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,9R)-5-methoxy-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPMOKOLGTNWUOB-GZBFAFLISA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.631 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.44 |
| Compound Name | (1R,5R,9R)-5-methoxy-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1597692 |
| Inchi | InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3/t12-,13+,15+/m0/s1 |
| Smiles | CC1(C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)OC)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