Cadinene dihydrochloride
PubChem CID: 129700733
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| Compound Synonyms | cadinene dihydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@@H]CC6))C=CC[C@H]6CC)C)))))C.Cl.Cl |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene, dihydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26Cl2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC=CC2CC1 |
| Inchi Key | MDAKBUMVSGJSNG-DPJDSMRSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cadinene dihydrochloride |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, Cl |
| Compound Name | Cadinene dihydrochloride |
| Exact Mass | 276.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 277.3 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24.2ClH/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14, , /h6,9-10,13-15H,5,7-8H2,1-4H3, 2*1H/t13-,14-,15+, , /m0../s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C.Cl.Cl |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:ISBN:9788185042145