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Piperitone oxide, (1S,2S,4S)-

PubChem CID: 6430796

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Compound Synonyms Piperitone oxide, (1S,2S,4S)-, N335VVZ43U, (-)-(1S,2S,4S)-Piperitone oxide, UNII-N335VVZ43U, (-)-(1S,2S,4S)-trans-Piperitone oxide, Piperitone oxide, (-)-(1S,2S,4S)-trans-, 5056-09-7, p-Menthan-3-one, 1,2-epoxy-, (1S,2S,4S)-(-)-, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1S,3S,6S)-, 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-, (1S-(1alpha,3beta,6alpha))-, cis-Piperitone epoxide, SCHEMBL909589, (1S,2S,4S)-piperitone oxide, IAFONZHDZMCORS-SFGNSQDASA-N, Q27284461, 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 6-METHYL-3-(1-METHYLETHYL)-, (1S-(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 cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
Prediction Hob 1.0
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
Prediction Swissadme 1.0
Inchi Key IAFONZHDZMCORS-SFGNSQDASA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.112
Rotatable Bond Count 1.0
Logd 0.934
Synonyms cis-piperitone epoxide, cis-piperitone oxide
Esol Class Very soluble
Functional Groups C[C@]1(C)O[C@@H]1C(C)=O
Compound Name Piperitone oxide, (1S,2S,4S)-
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
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
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-/m0/s1
Smiles CC(C)[C@@H]1CC[C@]2([C@@H](C1=O)O2)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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