6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
PubChem CID: 570683
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| Compound Synonyms | 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene, JYPYONFSJRKPQY-UHFFFAOYSA-N |
|---|---|
| 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)CCC=CCCC6))))C6 |
| 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 | 243.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC=C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYPYONFSJRKPQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.625 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.638 |
| Synonyms | 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C |
| Compound Name | 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.5849111999999996 |
| Inchi | InChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3 |
| Smiles | CC1=C(CC2=CCCCC2C1)C |
| Nring | 2.0 |
| 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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211 - 2. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152