(1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
PubChem CID: 162938057
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C)CCC4CC43C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@@][C@@]6O[C@]3C)CCC7=O)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3C(O)CCC4OC43C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3C(=O)CCC4OC43C2O1 |
| Inchi Key | FKWYQLQOMUGIDI-OBRHJWQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | maritimin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O, C[C@]1(C)O[C@@]1(C)C |
| Compound Name | (1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-9-4-6-13(2)10(16)5-7-14(3)15(13,19-14)11(9)18-12(8)17/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,13-,14+,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3(C(=O)CC[C@@]4([C@@]3([C@H]2OC1=O)O4)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279