Sesquithujene
PubChem CID: 25147318
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| Compound Synonyms | sesquithujene, 9M2W4F21JY, UNII-9M2W4F21JY, 58319-06-5, Bicyclo(3.1.0)hex-2-ene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, Bicyclo(3.1.0)hex-2-ene, 5-((1R)-1,5-dimethyl-4-hexen-1-yl)-2-methyl-, (1R)-, (+)-Sesquithujene, (1R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene, CHEBI:63711, 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene, 2-METHYL-5-(6-METHYLHEPT-5-EN-2-YL)BICYCLO[3.1.0]HEX-2-ENE, (1R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene, DTXSID201317769 |
|---|---|
| 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 | C1CC2CC2C1 |
| Np Classifier Class | Cyclobisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@H][C@]CC=C[C@H]5C6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC2C1 |
| Inchi Key | UCQHFDKBUHCAFR-RBSFLKMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sesquithujene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Sesquithujene |
| 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)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m1/s1 |
| Smiles | CC1=CC[C@]2([C@@H]1C2)[C@H](C)CCC=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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