[(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101297602
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]C[C@]C)C[C@H]OC=O)C=C)[C@H]5C[C@H]9C=C)[C@H]%13O))))))))))))))))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)C(C)C3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)C(=C)C3CC12 |
| Inchi Key | WQDAWTVPENXPFQ-DGKDRAMNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pulchellin f |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | [(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] (Z)-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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O5/c1-6-10(2)18(22)25-16-9-20(5)8-15-13(11(3)19(23)24-15)7-14(20)12(4)17(16)21/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15-,16-,17-,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C[C@@H]3[C@H](C[C@H]2C(=C)[C@H]1O)C(=C)C(=O)O3)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 Gaillardia Pulchella (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084