Artedouglasia oxide C
PubChem CID: 6427515
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| Compound Synonyms | Artedouglasia oxide C, C-Artedouglasia oxide, YDGSUVJUYWCJCE-UCWKZMIHSA-N, Q67879698 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1C1CCCC1 |
| Deep Smiles | C=C[C@]C)CCCO5)[C@@]C)OCC)C)C=CC6=O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCOC1C1CCCO1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]-2,6,6-trimethylpyran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCOC1C1CCCO1 |
| Inchi Key | YDGSUVJUYWCJCE-UCWKZMIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | artedouglasia oxide c |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=CC(C)=O, COC |
| Compound Name | Artedouglasia oxide C |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12?,14-,15+/m1/s1 |
| Smiles | C[C@]1(CCC(O1)[C@@]2(C(=O)C=CC(O2)(C)C)C)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 Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698002 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603