[(8Z)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101286204
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OC/C=C/C)CCCCCCC%10C=C)C=O)O5))))))C)O3))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3CCCCCC21 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(8Z)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3CCC=CCC12 |
| Inchi Key | DTOFRQNTRKNUMY-AFUQHQPYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tanacin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1OC1(C)C |
| Compound Name | [(8Z)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O5/c1-6-12(3)18(21)23-14-9-11(2)7-8-16-20(5,25-16)10-15-17(14)13(4)19(22)24-15/h6,9,14-17H,4,7-8,10H2,1-3,5H3/b11-9-,12-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1/C=C(\CCC2C(O2)(CC3C1C(=C)C(=O)O3)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9780387706375