(1S,2R,4R,7R,11S)-7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
PubChem CID: 101967013
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC2C2CC(C)C(C)C2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H]CCC%11=C))))C=C)C=O)O5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2OC2C2OC(O)C(C)C2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4R,7R,11S)-7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1 |
| Inchi Key | LVTLWUXRARHGCA-GGAZOKNXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | peroxyparthenolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, COO, C[C@@]1(C)O[C@@H]1C |
| Compound Name | (1S,2R,4R,7R,11S)-7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| 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/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 |
| Smiles | C[C@@]12CC[C@H](C(=C)CC[C@@H]3[C@@H]([C@H]1O2)OC(=O)C3=C)OO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042084