CID 11030039
PubChem CID: 11030039
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| Compound Synonyms | 76686-09-4, SCHEMBL8731685, DTXSID20452466, (4R)-4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O[C@H]C=CC)C=O)CC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | CZWSBAFIAZKCRV-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-hydroxy-2,6,6-trimethyl-2-cyclohexen-1-one (crocusatin a) |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=CC, CO |
| Compound Name | CID 11030039 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3/t7-/m0/s1 |
| Smiles | CC1=C[C@@H](CC(C1=O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020