(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
PubChem CID: 12050675
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| Compound Synonyms | CHEMBL5284077, BDBM50481812 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C |
| Np Classifier Class | Secogermacrane sesquiterpenoids |
| Deep Smiles | C/C=CC[C@@H]COC=O)C5=C))))))))/CC=O)C=CC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCOC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1CCOC1=O |
| Inchi Key | WSKLYRKBPFVGEJ-HQIZRNBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | anthecotulide, anthecotuloide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C1CCOC1=O, CC(=O)C=C(C)C |
| Compound Name | (4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+/t13-/m1/s1 |
| Smiles | CC(=CC(=O)C/C(=C/C[C@@H]1COC(=O)C1=C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Cotula (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279