2H-1-Benzopyran-2-one, 7-((9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienyl)oxy)-6,8-dimethoxy-, (E,E)-(-)-
PubChem CID: 6440800
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| Compound Synonyms | Epoxyfarnochrol, 87688-13-9, 2H-1-Benzopyran-2-one, 7-((9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienyl)oxy)-6,8-dimethoxy-, (E,E)-(-)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCCCCCCCCCC3CC3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10OC/C=C/CC/C=C/CCCOC3C)C))))))C)))))C))))))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC(OCCCCCCCCCC3CO3)CC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OCC=CCCC=CCCC3CO3)cc2o1 |
| Inchi Key | SWLXITARPMBYFD-BYKJUDHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | epoxyfarnochrol |
| Esol Class | Highly soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, c=O, cOC, coc |
| Compound Name | 2H-1-Benzopyran-2-one, 7-((9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienyl)oxy)-6,8-dimethoxy-, (E,E)-(-)- |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+ |
| Smiles | C/C(=C\CC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1OC)OC)/C)/CCC3C(O3)(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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