3-Acetoxy-6-hydroxytropane
PubChem CID: 565059
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| Compound Synonyms | 3-Acetoxy-8-methyl-8-azabicyclo[3.2.1]octane-6-ol, 54725-46-1, 3-Acetoxy-6-hydroxytropane, IQJHMKLTWPJIHO-UHFFFAOYSA-N, 8-Azabicyclo[3.2.1]octane-3,6-diol, 8-methyl-, 3-acetate, DB-315061, 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CC=O)OCCCCCCC7)N5C)))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | IQJHMKLTWPJIHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-acetoxy-6-hydroxytropane |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | 3-Acetoxy-6-hydroxytropane |
| Exact Mass | 199.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 199.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H17NO3/c1-6(12)14-8-3-7-4-10(13)9(5-8)11(7)2/h7-10,13H,3-5H2,1-2H3 |
| Smiles | CC(=O)OC1CC2CC(C(C1)N2C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19904728