8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
PubChem CID: 101618813
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC[C@@H]O[C@@H]3CC#CC#CCOC=O)C)))CC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H28O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDOFLRJQZVKUBL-JLMCIHFGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -5.762 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.797 |
| Synonyms | ginsenoyne g |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC#CC, COC(C)=O, C[C@@H]1O[C@@H]1C |
| Compound Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| 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 | -4.3056659999999995 |
| Inchi | InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17?,18-,19+/m0/s1 |
| Smiles | CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(CC)OC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461