trans-Piperitone epoxide
PubChem CID: 12492569
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| Compound Synonyms | trans-Piperitone epoxide, Piperitone oxide, trans-, Y4ZF10N3DK, Piperitone oxide, (1R,2R,4R)-, UNII-Y4ZF10N3DK, (+)-(1R,2R,4R)-trans-Piperitone oxide, p-Menthan-3-one, 1,2-epoxy-, (1R,2R,4R)-, 4713-37-5, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1R,3R,6R)-, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1R-(1alpha,3beta,6alpha))-, X83LW7ZZB5, PIPERITONE OXIDE, TRANS-(+/-)-, PIPERITONE OXIDE, (1S,2R,4R)-REL-, Q67880140, 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 6-METHYL-3-(1-METHYLETHYL)-, (1R,3R,6R)-REL-, 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 6-METHYL-3-(1-METHYLETHYL)-, (1.ALPHA.,3.BETA.,6.ALPHA.)-, 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 6-METHYL-3-(1-METHYLETHYL)-, (1R-(1.ALPHA.,3.BETA.,6.ALPHA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC12 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC[C@H]CC[C@@][C@H]C6=O))O3))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CCCC2OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2OC12 |
| Inchi Key | IAFONZHDZMCORS-FKTZTGRPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trans-piperitone epoxide |
| Esol Class | Very soluble |
| Functional Groups | C[C@@]1(C)O[C@H]1C(C)=O |
| Compound Name | trans-Piperitone epoxide |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t7-,9+,10-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@]2([C@H](C1=O)O2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058 - 2. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643561 - 3. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700065 - 4. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.897594 - 5. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643923