(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID: 10911884
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| 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 | CC1CC(C)C2C1CCC1CCCCC12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=COC=O)C=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OC(O)C2C3CCCCC3CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | O=C1OC(=O)C2=C1CCC1CCCCC21 |
| Inchi Key | NUBXRJRLTZRJIE-BONVTDFDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | winterin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1=O |
| Compound Name | (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10H,4-8H2,1-3H3/t10-,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C2C(=O)OC3=O)(C)C |
| 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 Drimys Winteri (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729