(3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde
PubChem CID: 14138761
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=CC[C@H][C@@H]C[C@]6CCC%10)))C)))OC=O)C5=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CCCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CCCC=C3CC12 |
| Inchi Key | VYLLFUOJMGLWSN-UXIGCNINSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoinunal |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=C(C)C=O |
| Compound Name | (3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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/C15H18O3/c1-9-11-6-12-10(8-16)4-3-5-15(12,2)7-13(11)18-14(9)17/h8,11,13H,1,3-7H2,2H3/t11-,13-,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C1C[C@H]3[C@@H](C2)OC(=O)C3=C)C=O |
| 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 Inula Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172362300; ISBN:9788185042138