Deoxysericealactone
PubChem CID: 538432
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| Compound Synonyms | Deoxysericealactone, 19892-19-4, Sericealactone, deoxy-, methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate, 5-Benzofuranacetic acid, 2,4,5,6,7,7a-hexahydro-3,6-dimethyl-.alpha.-methylene-2-oxo-6-vinyl-, methyl ester, 5-Benzofuranacetic acid, 6-ethenyl-2,4,5,6,7,7a-hexahydro-3,6-dimethyl-.alpha.-methylene-2-oxo-, methyl ester, 2,4,5,6,7,7a-Hexahydro-3,6-dimethyl-alpha-methylene-2-oxo-6-vinyl-5-benzofuranacetic acid methyl ester, DTXSID801347508, NS00010753, 5-Benzofuranacetic acid, 2,4,5,6,7,7a-hexahydro-3,6-dimethyl-alpha-methylene-2-oxo-6-vinyl-, methyl ester, 5-Benzofuranacetic acid, 6-ethenyl-2,4,5,6,7,7a-hexahydro-3,6-dimethyl-alpha-methylene-2-oxo-, methyl ester, Methyl 2-(3,6-dimethyl-2-oxo-6-vinyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-5-yl)acrylate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | COC=O)C=C)CCC=CC)C=O)OC5CC9C)C=C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2O1 |
| Inchi Key | ODNZGWQSPYLHGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl-2-(3,6-dimethyl-2-oxo-6-vinyl-2,4,5,6,7,7a-hexahydrobenzofuran-5-yl)acrylate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, C=CC, CC1=C(C)C(=O)OC1 |
| Compound Name | Deoxysericealactone |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3 |
| Smiles | CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211