Trypethelone
PubChem CID: 14556962
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| Compound Synonyms | Trypethelone, 7-hydroxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione, 7-hydroxy-2,3,3,9-tetramethyl-2H-benzo(g)(1)benzofuran-4,5-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C)C2CCCC2C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | OcccC)ccc6)C=O)C=O)C=C6OCC5C)C))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C(O)C2CCOC2C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C1C(=O)c2ccccc2C2=C1CCO2 |
| Inchi Key | MKAVSGZPSXLJKL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trypethelone |
| Esol Class | Soluble |
| Functional Groups | O=C1ccC2=C(CCO2)C1=O, cO |
| Compound Name | Trypethelone |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| 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/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3 |
| Smiles | CC1C(C2=C(O1)C3=C(C=C(C=C3C)O)C(=O)C2=O)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895183