trans-Chrysanthenyl acetate
PubChem CID: 10899521
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| Compound Synonyms | trans-Chrysanthenyl acetate, ((1S,5R,6R)-2,7,7-trimethyl-6-bicyclo(3.1.1)hept-2-enyl) acetate, [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate, trans-Chrysanthenyl acetic acid, NS00093940 |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]CC=C[C@H]6C6C)C)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UASZOTVHPVEMQR-HBNTYKKESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.235 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.646 |
| Synonyms | frens-chrysanthenyl acetate, trans-chrisanthenyl acetate, trans-chrysanthenyl acetate, trans-crysanthenyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | trans-Chrysanthenyl 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 | -2.3362988 |
| Inchi | InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@H]([C@@H]1C2(C)C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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