trans-Sabinyl acetate
PubChem CID: 6430313
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| Compound Synonyms | trans-Sabinyl acetate, (E)-Sabinyl acetate, PBWRFXQNNGSAQG-GLXQMMQGSA-N, Q67880183 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@]CC5=C))C3))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,3S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBWRFXQNNGSAQG-GLXQMMQGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.199 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.276 |
| Synonyms | (e)-sabinyl acetate, e-sabinyl acetate, trans-sabiny1 acetate, trans-sabinyl acetate, trans-sabinyl acetate [(e)-sabinyl acetate] |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | trans-Sabinyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| 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 | -2.3332987999999997 |
| Inchi | InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12+/m0/s1 |
| Smiles | CC(C)[C@@]12C[C@@H](C(=C)C1C2)OC(=O)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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