[(1R,4S,4aS,5S,7R,8aR)-4-[(1R)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate
PubChem CID: 101641867
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C)CCCC2C1 |
| Np Classifier Class | Oplopane sesquiterpenoids |
| Deep Smiles | CC/C=C/C=O)O[C@@H]C[C@@H]CC)C))[C@H][C@H]C6=C))[C@H]OC=O)CCC))C))))OC=O)[C@@H]6[C@H]OC=O)C)))C))))))))))))))/C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC(O)OCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,4aS,5S,7R,8aR)-4-[(1R)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O8 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC(=O)OCC12 |
| Inchi Key | BYLJOPYWVHDOGY-DJLXIMJHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | tussilagolactone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C(=O)OC, C=C(C)C, CC(=O)OC, CC(=O)O[C@@H](C)OC(C)=O |
| Compound Name | [(1R,4S,4aS,5S,7R,8aR)-4-[(1R)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate |
| Exact Mass | 506.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20+,21-,23+,24-,25+,28-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)[C@H](C(=O)O1)[C@@H](C)OC(=O)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 Tussilago Farfara (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145