(8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene
PubChem CID: 13856913
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC=CC=CCC[C@H]%105)))C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2=CCCC2CCC1 |
| Inchi Key | HLXDFKWNOTZIEI-BXUZGUMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoguaiene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=C(C)C |
| Compound Name | (8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3/t11-,14-/m1/s1 |
| Smiles | C[C@@H]1CCC(=CC2=C(CC[C@H]12)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788185042114