Alyxialactone
PubChem CID: 14194343
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alyxialactone, 132237-63-9, (4R)-HEXAHYDRO-6ALPHA-HYDROXY-4BETA-(HYDROXYMETHYL)-7ALPHA-METHYLCYCLOPENTA[C]PYRAN-3(4H)-ONE, (4R,4AS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methylhexahydrocyclopenta[c]pyran-3(1H)-one, (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, AKOS032962211, FS-10300, (4R,4AS,6S,7R,7AS)-6-HYDROXY-4-(HYDROXYMETHYL)-7-METHYL-HEXAHYDRO-1H-CYCLOPENTA[C]PYRAN-3-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H]C=O)OC[C@H][C@@H]6C[C@@H][C@@H]5C))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC2CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC2CO1 |
| Inchi Key | DYRWCEDTDIXFOD-ZEBDFXRSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alyxialactone |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Alyxialactone |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)[C@H]2CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alyxia Reinwardtii (Plant) Rel Props:Reference:ISBN:9788185042145