(1S,6S,8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one
PubChem CID: 102316377
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC2C13 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CCCCC[C@][C@H]C6C4C=O)C=C6C)))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCCC2C13 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6S,8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3CCCC2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTFSUCDHRVDRKG-LJNAVLIFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.678 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.787 |
| Synonyms | mustakone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | (1S,6S,8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2760080000000005 |
| Inchi | InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13+,14?,15-/m0/s1 |
| Smiles | CC1=CC(=O)C2C3[C@@H]1[C@@]2(CC[C@H]3C(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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