Cycloionone
PubChem CID: 110664
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| Compound Synonyms | Cycloionone, 5552-30-7, 6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-5H-1-benzopyran, UNII-9Q35X5W89M, 5H-1-Benzopyran, 6,7,8,8a-tetrahydro-2,5,5,8a-tetramethyl-, 9Q35X5W89M, EINECS 226-916-2, 2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-1-benzopyran, CYCLOIONONE [FHFI], (+/-)-CYCLOIONONE, 2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5H-chromene, FEMA NO. 3822, CYCLOIONONE, (+/-)-, 6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-(5H)-1-benzopyran, DTXSID20863558, 5H-Benzopyran, 6,7,8,8a-tetrahydro-2,5,8a-tetramethyl-, SCHEMBL20319945, FEMA 3822, DTXCID70812157, NS00044240, Q27272881, 6,7,8,8a-Tetrahydro-2,5,8a-tetramethyl-5H-Benzopyran |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CC=CC=CCO6)C)CCCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Pyrans |
| Description | Present in cognac. Food flavouring ingredient. Cycloionone is found in alcoholic beverages. |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=COC2CCCCC2=C1 |
| Inchi Key | KYOSLSFHZKIUEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-1-benzopyran, 5H-1-Benzopyran, 6,7,8,8a-tetrahydro-2,5,5,8a-tetramethyl-, 5H-Benzopyran, 6,7,8,8a-tetrahydro-2,5,8a-tetramethyl-, 6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-(5H)-1-benzopyran, 6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-5H-1-benzopyran, 6,7,8,8a-Tetrahydro-2,5,8a-tetramethyl-5H-benzopyran, Cycloionone, FEMA 3822, 6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-(5H)-1-benzopyran, 6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-5H-1-benzopyran, 6,7,8,8a-tetrahydro-2,5,8a-Tetramethyl-5H-benzopyran, 2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5h-1-benzopyran |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=C(C)OC1 |
| Compound Name | Cycloionone |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3 |
| Smiles | CC1=CC=C2C(CCCC2(O1)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrans |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493