[(1S,2R,5R,6R,7S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-7-yl] acetate
PubChem CID: 10062218
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5R,6R,7S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKRIHDXNMYBHAJ-IWEZOXBWSA-N |
| Fcsp3 | 0.9411764705882352 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1S,2R,5R,6R,7S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5822295999999993 |
| Inchi | InChI=1S/C17H28O3/c1-10-6-7-14-11(2)15(19-12(3)18)8-13-9-17(10,14)20-16(13,4)5/h10-11,13-15H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)OC(=O)C)C(O3)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients