[(2E)-2-[(1S,6E,10S)-6,10-dimethyl-4-oxo-11-oxabicyclo[8.1.0]undec-6-en-3-ylidene]propyl] acetate
PubChem CID: 101528955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2E)-2-[(1S,6E,10S)-6,10-dimethyl-4-oxo-11-oxabicyclo[8.1.0]undec-6-en-3-ylidene]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCUSOVRDYULQDW-MYBPJHGHSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.029 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.007 |
| Compound Name | [(2E)-2-[(1S,6E,10S)-6,10-dimethyl-4-oxo-11-oxabicyclo[8.1.0]undec-6-en-3-ylidene]propyl] acetate |
| 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 | 2.0 |
| Esol | -2.7714250000000002 |
| Inchi | InChI=1S/C17H24O4/c1-11-6-5-7-17(4)16(21-17)9-14(15(19)8-11)12(2)10-20-13(3)18/h6,16H,5,7-10H2,1-4H3/b11-6+,14-12+/t16-,17-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C/C(=C(/C)\COC(=O)C)/C(=O)C1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients