[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID: 76964609
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| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids, Fenchane monoterpenoids |
| Deep Smiles | CC=O)O[C@H][C@]C)CC[C@@H]C6C)C))C5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | JUWUWIGZUVEFQB-CKYFFXLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | beta-fenchyl acetate, β-fenchyl acetate (endo) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | [(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| 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/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@]2(CC[C@H](C2)C1(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643708