(3S,3aS,5aR,6S,9bS)-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione
PubChem CID: 13944244
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 71327-31-6, (3S,3aS,5aR,6S,9bS)-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione, (3S,3aS,5aR,6S,9bS)-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8(3H,4H)-dione, DTXSID301109852 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)C=O)C[C@@H]6O))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CC(O)OC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,5aR,6S,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CC1)CCC1CC(=O)OC21 |
| Inchi Key | RARZBOWMYCHUMB-WXVLWKRNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | alkhanin (sesquiterpene lactone) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CO, COC(C)=O |
| Compound Name | (3S,3aS,5aR,6S,9bS)-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3/t7-,9-,11-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@H](CC(=O)C(=C3[C@H]2OC1=O)C)O)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 Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788172361792