[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
PubChem CID: 162904296
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DZYFVCXNJAYEPO-CIRFHOKZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7986924 |
| Inchi | InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17-,18+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(C[C@@H]2[C@H]1CC(=O)C(=C)[C@H](CCC2=C)OC)C |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H26O4 |
- 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