Piperitone oxide
PubChem CID: 92998
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| Compound Synonyms | Piperitone oxide, 5286-38-4, Pipertone, oxide, 1,2-Epoxy-p-menthane-3-one, Piperitone 1-oxide, Piperitoneoxide, 6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one, p-Menthan-3-one, 1,2-epoxy-, 7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethyl)-, Piperiton epoxid, UNII-88UA85L5VI, EINECS 226-125-2, NSC 316068, 88UA85L5VI, NSC-316068, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, 6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one, 6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-7-oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-propan-2-yl-7-oxabicyclo(4.1.0)heptan-2-one, Piperitonoxid, PIPERITONE EPOXIDE, p-Menthan-3-one,2-epoxy-, SCHEMBL909590, DTXSID1052167, NSC316068, DB-284383, NS00032600, 3-Isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one # |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Piperitone oxide is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Piperitone oxide is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Piperitone oxide can be found in cornmint, orange mint, peppermint, and spearmint, which makes piperitone oxide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAFONZHDZMCORS-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.863 |
| Synonyms | 1,2-Epoxy-p-menthane-3-one, 3-Isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one, 6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)heptan-2-one, p-Menthan-3-one, 1,2-epoxy-, Piperiton epoxid, Piperitone 1-oxide, Piperitone oxide, Piperitoneoxide, Pipertone, oxide |
| Compound Name | Piperitone oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9321632 |
| Inchi | InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC(C)C1CCC2(C(C1=O)O2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all