4-Hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
PubChem CID: 71439784
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))CC)OCC)C)C=CC6=O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCOC1C1CCCCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCOC1C1CC=CCC1 |
| Inchi Key | PJAFLZZGMARGGY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | deodardione |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=C(O)C(C)=O, COC |
| Compound Name | 4-Hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3 |
| Smiles | CC1=CCC(CC1)C2(C(=O)C(=CC(O2)(C)C)O)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084