(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane
PubChem CID: 91753445
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| Compound Synonyms | trans-2-.alpha.-Bisabolene epoxide, PBNXUEQZNAEDOI-FGRDXJNISA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@H]O[C@@]3C)CCCC=CC6))C))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCC(C2CO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCC(C2CO2)CC1 |
| Inchi Key | PBNXUEQZNAEDOI-FGRDXJNISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | bisabolene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, C[C@@H]1O[C@]1(C)C |
| Compound Name | (2S,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-11(2)5-10-14-15(4,16-14)13-8-6-12(3)7-9-13/h5-6,13-14H,7-10H2,1-4H3/t13?,14-,15-/m0/s1 |
| Smiles | CC1=CCC(CC1)[C@]2([C@@H](O2)CC=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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