Italicene ether
PubChem CID: 14105916
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| Compound Synonyms | Italicene ether, (-)-Italicene ether, (1R,3aR,5aR,9aS)-1,4,4,7-Tetramethyl-1,2,3,3a,4,5a,8,9-octahydrocyclopenta[c]benzofuran, 1H,9H-Cyclopenta[c]benzofuran, 2,3,3a,4,5a,8-hexahydro-1,4,4,7-tetramethyl-, (1.alpha.,3a.alpha.,5a.beta.,9aS*)-(-)-, 1H,9H-Cyclopenta[c]benzofuran, 2,3,3a,4,5a,8-hexahydro-1,4,4,7-tetramethyl-, (1R,3aR,5aR,9aS)-rel-(-)-, 1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta(c)(1)benzofuran, 1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran, (1R,3aR,5aR,9aS)-1,4,4,7-Tetramethyl-1,2,3,3a,4,5a,8,9-octahydrocyclopenta(c)benzofuran, 1H,9H-Cyclopenta(c)benzofuran, 2,3,3a,4,5a,8-hexahydro-1,4,4,7-tetramethyl-, (1R,3aR,5aR,9aS)-rel-(-)-, CHEBI:195977, 104188-25-2, Q67880198, 1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzouran, 1H,9H-Cyclopenta(c)benzofuran, 2,3,3a,4,5a,8-hexahydro-1,4,4,7-tetramethyl-, (1alpha,3aalpha,5abeta,9aS*)-(-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCC2CCC3C1 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))CC)CCC5CO8)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Constituent of Helichrysum italicum (curry plant). Italicene ether is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC23CCCC2COC3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2OCC3CCCC32CC1 |
| Inchi Key | JGKMDLIITSKWAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Italicene ether, (−) italicene ether, italicene ether |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Italicene ether |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CCC(=CC3OC2(C)C)C |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1197