4-Acetoxy-germacra-1,8(11)dien-9-one
PubChem CID: 91752257
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| Compound Synonyms | JCXJNMDQQLRIGL-WUXMJOGZSA-N, 4-Acetoxy-germacra-1,8(11)dien-9-one |
|---|---|
| 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 | CC1CCCCCCCCC1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCC/C=CC)/CC=O)C=CC)C))CCC%10C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(3E)-4,10-dimethyl-6-oxo-7-propan-2-ylidenecyclodec-3-en-1-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O3 |
| Scaffold Graph Node Bond Level | C=C1CCCCCC=CCC1=O |
| Inchi Key | JCXJNMDQQLRIGL-WUXMJOGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-acetoxy-germacra-1,8(11)-dien-9-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)C(C)=C(C)C, COC(C)=O |
| Compound Name | 4-Acetoxy-germacra-1,8(11)dien-9-one |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)17(20-14(5)18)9-6-12(3)10-16(15)19/h6,13,17H,7-10H2,1-5H3/b12-6+ |
| Smiles | CC1CCC(=C(C)C)C(=O)C/C(=C/CC1OC(=O)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 Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700664