[(7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
PubChem CID: 5319905
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSEBWGTWIOLTFP-UGQLREHASA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0595312 |
| Inchi | InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12?,13?,14?,15?,17-/m1/s1 |
| Smiles | CC1=CC(=O)C2C3C1[C@]2(CCC(C3(C)C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients