(3aR,4aS,5R,7aS,8S,9aR)-5-hydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID: 101316926
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 68832-40-6, DTXSID001108936, (3aR,4aS,5R,7aS,8S,9aR)-5-hydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one, Azuleno[6,5-b]furan-2(3H)-one, decahydro-5-hydroxy-4a,8-dimethyl-3-methylene-, [3aR-(3aI+/-,4aI(2),5I+/-,7aI+/-,8I(2),9aI+/-)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@H][C@@H]5C[C@]C)[C@H]O)CC[C@H]5[C@H]C%10)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCCC3CC12 |
| Inchi Key | BOPADYWRUULRBD-VFZWUETDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4alpha-h-confertin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CO |
| Compound Name | (3aR,4aS,5R,7aS,8S,9aR)-5-hydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10+,11-,12+,13+,15-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC[C@H]3O)C)C(=C)C(=O)O2 |
| 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 Helenium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279