(2R,4S,10R,16R)-16-(furan-3-yl)-18-methyl-3,8,15-trioxapentacyclo[9.7.0.02,4.06,10.013,17]octadeca-1(18),5,11,13(17)-tetraene-7,14-dione
PubChem CID: 102251628
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CC3C4CC4CC4C(C)CCC4C3CC12 |
| Deep Smiles | O=COC[C@H]C5=C[C@@H]O[C@@H]3cc8ccC=O)O[C@H]c5c9C)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1OCC2C1CC1OC1C1CC3C(CC21)C(O)OC3C1CCOC1 |
| Classyfire Subclass | Benzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4S,10R,16R)-16-(furan-3-yl)-18-methyl-3,8,15-trioxapentacyclo[9.7.0.02,4.06,10.013,17]octadeca-1(18),5,11,13(17)-tetraene-7,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H14O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2C1=CC1OC1c1cc3c(cc12)C(=O)OC3c1ccoc1 |
| Inchi Key | ZTYBQWLDCYNQKE-BODMPHMZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salvileucantholide |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, c[C@H]1O[C@H]1C=C1CCOC1=O, coc |
| Compound Name | (2R,4S,10R,16R)-16-(furan-3-yl)-18-methyl-3,8,15-trioxapentacyclo[9.7.0.02,4.06,10.013,17]octadeca-1(18),5,11,13(17)-tetraene-7,14-dione |
| Exact Mass | 350.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H14O6/c1-8-15-10(13-7-24-19(21)11(13)5-14-18(15)25-14)4-12-16(8)17(26-20(12)22)9-2-3-23-6-9/h2-6,13-14,17-18H,7H2,1H3/t13-,14+,17+,18+/m1/s1 |
| Smiles | CC1=C2[C@@H]3[C@@H](O3)C=C4[C@@H](C2=CC5=C1[C@@H](OC5=O)C6=COC=C6)COC4=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:ISBN:9788185042145