[(1R,4Z,9R)-11,11-dimethyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl ethaneperoxoate
PubChem CID: 163039480
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,4Z,9R)-11,11-dimethyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl ethaneperoxoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIBPQNOQMZOJAV-VBUBNCOFSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.438 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.761 |
| Compound Name | [(1R,4Z,9R)-11,11-dimethyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl ethaneperoxoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1716249999999997 |
| Inchi | InChI=1S/C17H24O4/c1-11-6-5-7-13(10-20-21-12(2)18)16(19)8-15-14(11)9-17(15,3)4/h7,14-15H,1,5-6,8-10H2,2-4H3/b13-7-/t14-,15+/m0/s1 |
| Smiles | CC(=O)OOC/C/1=C/CCC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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