2-[(1R,4Z,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl acetate
PubChem CID: 101528956
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCC(C)CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCC[C@H]CC=O)[C@@H]C)CC/C=CCC%10=O)))/C)))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCCC(O)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,4Z,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O4 |
| Scaffold Graph Node Bond Level | O=C1CC=CCCCC(=O)CC1 |
| Inchi Key | NROLLRKCRCVSPY-XCTQNDADSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acetoxyneocurdione |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(C)=O, COC(C)=O |
| Compound Name | 2-[(1R,4Z,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl acetate |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6-/t12-,13?,15+/m0/s1 |
| Smiles | C[C@H]1CC/C=C(\CC(=O)[C@H](CC1=O)C(C)COC(=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 Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042145