1,4A-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene
PubChem CID: 12303765
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| Compound Synonyms | 5988-83-0, DB-354198, 1,4A-dimethyl -2,3,4,4a,5,6-hexahydronaphthalene |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=CCCC6CCC%10)))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | C1=CC2=CCCCC2CC1 |
| Inchi Key | SYDHZVHOOCXZMB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cogeijerene |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=C(C)C |
| Compound Name | 1,4A-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7H,4-6,8-9H2,1-2H3 |
| Smiles | CC1=C2C=CCCC2(CCC1)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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526127