Italicene
PubChem CID: 15690922
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| Compound Synonyms | Italicene, (-)-Italicene, BWAXOYJGXIEEOE-UHFFFAOYSA-N, (1R,3aS,4aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,4a,7,8-octahydrocyclopenta[1,4]cyclobuta[1,2]benzene, Q67879971, Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1.alpha.,3a.alpha.,4a.beta.,8aS*)-(-)-, Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,4aS,8aS)-rel-(-)- |
|---|---|
| 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 | C1CCC23CCCC2CC3C1 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))CC)CCC5C7C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCCC2CC3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,9-tetramethyltricyclo[5.4.0.01,5]undec-8-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC23CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWAXOYJGXIEEOE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.717 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.293 |
| Synonyms | italicene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Italicene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0176134 |
| Inchi | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CCC(=CC3C2(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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