(1R,4aR,8aR)-1-ethyl-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID: 101316798
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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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CCC=C)[C@H][C@H]6C=CC)CC6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aR,8aR)-1-ethyl-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CCCC12 |
| Inchi Key | DYVLMSXPGKNIKC-RDBSUJKOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-khusitene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC |
| Compound Name | (1R,4aR,8aR)-1-ethyl-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22/c1-4-12-7-6-11(3)13-8-5-10(2)9-14(12)13/h9,12-14H,3-8H2,1-2H3/t12-,13+,14+/m1/s1 |
| Smiles | CC[C@@H]1CCC(=C)[C@H]2[C@H]1C=C(CC2)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279