Piperitone oxide, (1S,2S,4R)-
PubChem CID: 6430800
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| Compound Synonyms | trans-piperitone oxide, 5C00Z18S5M, Piperitone oxide, (1S,2S,4R)-, (-)-(1S,2S,4R)-cis-Piperitone oxide, UNII-5C00Z18S5M, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1S,3R,6S)-, 4713-38-6, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1S-(1alpha,3alpha,6alpha))-, (1S,2S,4R)-piperitone oxide, IAFONZHDZMCORS-QNSHHTMESA-N, Q27887440, 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 6-METHYL-3-(1-METHYLETHYL)-, (1S-(1.ALPHA.,3.ALPHA.,6.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,6S)-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-QNSHHTMESA-N |
| Fcsp3 | 0.9 |
| Logs | -2.112 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.934 |
| Compound Name | Piperitone oxide, (1S,2S,4R)- |
| 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/t7-,9-,10+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H](C1=O)O2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all