Ilexlactone
PubChem CID: 101409158
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| Compound Synonyms | Ilexlactone, NS00093941, 7,7a-dihydro-6-hydroxycyclopenta[b]pyran-2(6h)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2C1 |
| Deep Smiles | OCC=CCC5)OC=O)C=C6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCC2CCCC2O1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-7,7a-dihydro-6H-cyclopenta[b]pyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CCCC2O1 |
| Inchi Key | OILJPEOTAOIWTL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ilexlactone |
| Esol Class | Very soluble |
| Functional Groups | CC=C1C=CC(=O)OC1, CO |
| Compound Name | Ilexlactone |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O3/c9-6-3-5-1-2-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2 |
| Smiles | C1C(C=C2C1OC(=O)C=C2)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Aquifolium (Plant) Rel Props:Reference:ISBN:9788185042114