d-Isothujone
PubChem CID: 249286
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| Compound Synonyms | d-Isothujone, cis-Thujone, d-.beta.-Thujone, THUJONE, Thujone, (+)-, (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, (+)-thujan-3-one, MLS002693597, NSC67392, D-3-thujone, SCHEMBL1532105, 3-Thujanone,4S,5R)-(+)-, Q67879808, Bicyclo[3.1.0]hexan-3-one, [1S-(1.alpha.,4.beta.,5.alpha.)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | O=CC[C@][C@H][C@@H]5C))C3))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CC2CC2C1 |
| Inchi Key | USMNOWBWPHYOEA-NRPADANISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cis-thujone, cis-thujone (α-thujone), isothujone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | d-Isothujone |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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