naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1R,4aS,8aR)-
PubChem CID: 639284
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| Compound Synonyms | naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1R,4aS,8aR)-, rel-(1R,4aS,8aR)-7-isopropenyl-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene, InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12,14H,1,5-9H2,2-4H3/t12-,14+,15+/m1/s |
|---|---|
| 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 | C[C@@H]CCC[C@@][C@H]6C=CCC6))C=C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aR,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | GZTVOICLUQHEMR-SNPRPXQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cis-eudesma-6,11-diene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(C)=CC |
| Compound Name | naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1R,4aS,8aR)- |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12,14H,1,5-9H2,2-4H3/t12-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]2([C@H]1C=C(CC2)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
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FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643827 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 5. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 6. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643500