Carpacin
PubChem CID: 5281763
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Carpacin, (E)-Carpacin, Carpacin, (E)-, 194605-01-1, Z52RCE6A8B, 5-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole, 1,3-Benzodioxole, 5-methoxy-6-(1E)-1-propenyl-, UNII-Z52RCE6A8B, C10435, 5-Methoxy-6-(1-propen-1-yl)-1,3-benzodioxole, 1,3-Benzodioxole, 5-methoxy-6-(1-propen-1-yl)-, 5-Methoxy-6-(1E)-1-propen-1-yl-1,3-benzodioxole, 1,3-Benzodioxole, 5-methoxy-6-(1-propenyl)-, (E)-, 1,3-Benzodioxole, 5-methoxy-6-(1E)-1-propen-1-yl-, 5-methoxy-6-((E)-prop-1-enyl)-1,3-benzodioxole, AC1NQZ15, CHEBI:3432, DTXSID801027180, Q5045595, 5-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | C/C=C/cccOCOc5cc9OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | OTRFVHWXENKCEG-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | carpacin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, c1cOCO1, cOC |
| Compound Name | Carpacin |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| 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/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+ |
| Smiles | C/C=C/C1=CC2=C(C=C1OC)OCO2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.963167 - 2. Outgoing r'ship
FOUND_INto/from Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006