Lanierone
PubChem CID: 642486
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| Compound Synonyms | Lanierone, 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one, SCHEMBL1301789, GKOBUKITZSFCJC-UHFFFAOYSA-N, DTXSID201031959, 28750-52-9, 2-Hydroxy-4,4,6-trimethyl-2,5-cyclohexadienone, 2-Hydroxy-4,4,6-trimethylcyclohexa-2,5-dienone, 2-hydroxy-4,4,6-trimethyl-2,5-cyclohexadien-1-one, 4,4,6-Trimethyl-2-hydroxycyclohexa-2,5-diene-1-one, Q19597672, 2,5-Cyclohexadien-1-one, 2-hydroxy-4,4,6-trimethyl-, InChI=1/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H |
|---|---|
| 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 |
| Deep Smiles | CC=CCC)C)C=CC6=O))O |
| 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 | 257.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC=C1 |
| Inchi Key | GKOBUKITZSFCJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lanierone |
| Esol Class | Soluble |
| Functional Groups | CC1=CCC=C(O)C1=O |
| Compound Name | Lanierone |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3 |
| Smiles | CC1=CC(C=C(C1=O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22667146