(+)-Isoitalicene
PubChem CID: 10987385
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-isoitalicene, Isoitalicene, (+)-iso-italicene, (1R,3aR,4aR,8aR)-1,4,4,6-Tetramethyl-1,2,3,3a,4,4a,7,8-octahydrocyclopenta[1,4]cyclobuta[1,2]benzene, 94482-89-0, Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1.alpha.,3a.beta.,4a.alpha.,8aR*)-(+)-, Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aR,4aR,8aR)-rel-(+)-, (1R,2R,5R,7R)-2,6,6,9-tetramethyltricyclo(5.4.0.01,5)undec-8-ene, (1R,2R,5R,7R)-2,6,6,9-tetramethyltricyclo[5.4.0.01,5]undec-8-ene, (1R,3aR,4aR,8aR)-1,4,4,6-Tetramethyl-1,2,3,3a,4,4a,7,8-octahydrocyclopenta(1,4)cyclobuta(1,2)benzene, Cyclopenta(1,4)cyclobuta(1,2)benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aR,4aR,8aR)-rel-(+)-, Cyclopenta(1,4)cyclobuta(1,2)benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1alpha,3abeta,4aalpha,8aR*)-(+)- |
|---|---|
| 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=C[C@H][C@]CC6))[C@H]C)CC[C@@H]5C7C)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 | 4.0 |
| Iupac Name | (1R,2R,5R,7R)-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-RGCMKSIDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.145 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.761 |
| Synonyms | iso-italicene, isoitalicene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC |
| Compound Name | (+)-Isoitalicene |
| 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/t11-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@]13CCC(=C[C@@H]3C2(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700234 - 2. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1007/s10068-010-0168-x - 3. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 4. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001