3,3,5,5,8,8-Hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione
PubChem CID: 90993214
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| Compound Synonyms | 3,3,5,5,8,8-hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCC2C1 |
| Np Classifier Class | Simple cyclic polyketides |
| Deep Smiles | O=CC=COCC5)C)C)))CC=O)C6C)C)))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC(O)C2CCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O3 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)C2=C(C1)OCC2 |
| Inchi Key | JOXDTKBBPPGKAL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,3,5,5,8,8 hexamethyl 7 oxabicyclo[4.3.0] non 1(6)ene 2,4 dione (= dione a), 3,3,5,5,8,8-hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1=C(C)OCC1, CC(C)=O |
| Compound Name | 3,3,5,5,8,8-Hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| 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/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3 |
| Smiles | CC1(CC2=C(O1)C(C(=O)C(C2=O)(C)C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3393 - 2. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3393