cis-Muurola-3,5-diene
PubChem CID: 51351708
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| Compound Synonyms | cis-muurola-3,5-diene, CHEBI:61687, (1R,4R,4aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene, Q27131289 |
|---|---|
| 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 | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@H]C=C6)[C@H]CC[C@H]6C))))CC)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 | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,4a,5-hexahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2=C1 |
| Inchi Key | JOCWPECWTZZSSX-MCIONIFRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (z)-muurola-3,5-diene, cis -muurola-3,5-diene, cis-muurola- 3,5-diene, cis-muurola-3,5-diene |
| Esol Class | Soluble |
| Functional Groups | CC1=CCCC(C)=C1 |
| Compound Name | cis-Muurola-3,5-diene |
| 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/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](C2=CC(=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 |
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