Dillapional
PubChem CID: 5458880
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| Compound Synonyms | DILLAPIONAL, 38971-74-3, NSC369504, NSC 369504, (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal, SCHEMBL7191379, CHEMBL1983011, DTXSID50420032, CHEBI:172477, NSC-369504, (E)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propenal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | O=C/C=C/cccOCOc5cc9OC)))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | UQBPCDWQJZVCPU-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dillapional |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=O, c1cOCO1, cOC |
| Compound Name | Dillapional |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3+ |
| Smiles | COC1=C(C2=C(C=C1/C=C/C=O)OCO2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536