Isodillapiole
PubChem CID: 11435991
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| Compound Synonyms | Isodillapiole, 17672-89-8, 4,5-dimethoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole, 4,5-Dimethoxy-6-(1-propenyl)-1,3-benzodioxole, 4,5-dimethoxy-6-[(E)-1-propenyl]-1,3-benzodioxole, 1,3-Benzodioxole, 4,5-dimethoxy-6-(1-propenyl)-, (E)-, 23731-63-7, Isodillapiol, 4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole, 1,3-BENZODIOXOLE,4,5-DIMETHOXY-6-(1E)-1-PROPEN-1-YL-, CHEMBL1642212, CHEBI:174136, STK692714, AKOS005604256, 4,5-Dimethoxy-6-(1-propenyl)-1,3-benzodioxole, 9CI, 4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | C/C=C/cccOCOc5cc9OC)))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzodioxoles |
| Description | Present in Crithmum maritimum (rock samphire). Isodillapiole is found in dill and green vegetables. |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | OEDZKYGAFWDLGE-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 4,5-Dimethoxy-6-(1-propenyl)-1,3-benzodioxole, 9CI, Isodillapiole, 4,5-Dimethoxy-6-(1-propenyl)-1,3-benzodioxole, 9ci, isodillapiole |
| Substituent Name | Benzodioxole, Styrene, Anisole, Alkyl aryl ether, Benzenoid, Oxacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, c1cOCO1, cOC |
| Compound Name | Isodillapiole |
| Kingdom | Organic compounds |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+ |
| Smiles | C/C=C/C1=CC2=C(C(=C1OC)OC)OCO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536