(3S)-1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octane
PubChem CID: 21625596
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octane |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAQRIYKLDIPFQB-NRXISQOPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3S)-1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9754064000000002 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3/t13?,14?,15-/m0/s1 |
| Smiles | CC(=CCC[C@]1(C2CCC(O1)(CC2)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients