Zeylanine
PubChem CID: 133564711
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Zeylanine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CCCCCC1CCCC12 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]CCC=CCcc/C=C/%10C)))occ5C))))))OC5=O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1OC2CC1CCCCCC1OCCC12 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7E,9R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O5 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C1CCCC=Cc1occc12 |
| Inchi Key | POZFTWCDGVFNCC-GEUXTTIZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | zeylanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=CCOC1=O, c/C=C(C)C, coc |
| Compound Name | Zeylanine |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3/b9-6+/t13-,15?/m1/s1 |
| Smiles | C/C/1=C\C2=C(C3C=C(CC[C@H]1OC(=O)C)C(=O)O3)C(=CO2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006