(1R,4E,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
PubChem CID: 157009966
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RKQDKXOBRXTSFS-FNFCFPHGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | (1R,4E,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Description | Alpha-humulene epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-humulene epoxide can be found in cloves and pot marjoram, which makes alpha-humulene epoxide a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4E,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.6695072 |
| Inchi | InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+/t13-,15-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@H](O2)CC(/C=C\C1)(C)C)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C15H24O |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all