8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate
PubChem CID: 101618812
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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 | Fatty alcohols |
| Deep Smiles | CC=O)OCC#CC#CC[C@H]O[C@H]3CCCCCC=C)))))))))))))))C=C |
| 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 | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGUFHMCIXUZUAL-JLMCIHFGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -5.372 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.532 |
| Synonyms | ginsenoyne f |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, COC(C)=O, C[C@@H]1O[C@@H]1C |
| Compound Name | 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| 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 | -3.902667599999999 |
| Inchi | InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3/t17?,18-,19+/m0/s1 |
| Smiles | CC(=O)OC(C=C)C#CC#CC[C@@H]1[C@@H](O1)CCCCCC=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