(6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
PubChem CID: 91747196
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| Compound Synonyms | XUEHVOLRMXNRKQ-HKGGGCDWSA-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 | C1CCC23CCCC2C3C1 |
| Np Classifier Class | Cubebane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H]C[C@@H]6C3C=CC6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene |
| Prediction Hob | 0.0 |
| 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=CC2C3CCCCC23C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUEHVOLRMXNRKQ-HKGGGCDWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.328 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.698 |
| Synonyms | cubebene, –cubebene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8571134000000002 |
| Inchi | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14-,15?/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2C13C2C(=CC3)C)C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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