1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
PubChem CID: 130756
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| Compound Synonyms | Chloropanaxydiol, CEHD, 114687-51-3, 1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol, 1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol, DTXSID10921454, CHEBI:169502, 1-Chloro-8-(3-heptyloxiranyl)-4,6-Octadiyne-2,3-diol, 4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCOC3CC#CC#CCCCCl))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Halohydrins |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Chlorohydrins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol |
| Prediction Hob | 0.0 |
| Class | Halohydrins |
| Veber Rule | True |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 3.6 |
| Superclass | Organohalogen compounds |
| Subclass | Chlorohydrins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25ClO3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPRJTLAULHNDLP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.796 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.927 |
| Synonyms | 1-Chloro-8-(3-heptyloxiranyl)-4,6-octadiyne-2,3-diol, 1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol, CEHD, chloropanaxydiol |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC, CC1OC1C, CCl, CO |
| Compound Name | 1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.149 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4787893999999993 |
| Inchi | InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3 |
| Smiles | CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chlorohydrins |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: