(1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one
PubChem CID: 10867438
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| Compound Synonyms | SCHEMBL18101020 |
|---|---|
| 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 | CC1CC2CCC3(C2)C(C)CCC13 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | O=CCC[C@H][C@]5CC[C@H]C5)CC7=C))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CC2CCC3(C2)C(O)CCC13 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(C2)C(=O)CCC13 |
| Inchi Key | BDHSOIIDXCBNPA-JTNHKYCSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | khusimone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Gi Absorption | True |
| 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/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-/m1/s1 |
| Smiles | CC1([C@@H]2CC[C@@]3(C2)[C@@H](C1=C)CCC3=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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