Allylpyrocatechol diacetate
PubChem CID: 46700759
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | allylpyrocatechol diacetate, SCHEMBL7857061 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6OC=O)C))))OC=O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-acetyloxy-3-prop-2-enylphenyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | TZLTUMDXQSXWJG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | allylpyrocatechol diacetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC(C)=O |
| Compound Name | Allylpyrocatechol diacetate |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| 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/C13H14O4/c1-4-6-11-7-5-8-12(16-9(2)14)13(11)17-10(3)15/h4-5,7-8H,1,6H2,2-3H3 |
| Smiles | CC(=O)OC1=CC=CC(=C1OC(=O)C)CC=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138