[2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
PubChem CID: 45359775
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CC=C)C))COC=O)CCC)C))))))))oc=O)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | CSGAUVGJICYHPH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isomurralonginol isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, COC(C)=O, c=O, cOC, coc |
| Compound Name | [2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| 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/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3 |
| Smiles | CC(C)CC(=O)OCC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(=C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042145