(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8,9-trihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID: 101320288
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CCCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC[C@@]O)[C@@H]O)C[C@@H][C@H]5[C@H]OC=O)[C@H][C@@H]5[C@H]CC%10=C)))O)))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8,9-trihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O6 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2CCCC12 |
| Inchi Key | QHLGSXMDHZRASG-LFAZSJEHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | saussureolide |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | (3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8,9-trihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O6/c1-6-3-9(17)11-7(2)14(19)21-13(11)12-8(6)4-10(18)15(12,20)5-16/h7-13,16-18,20H,1,3-5H2,2H3/t7-,8-,9-,10-,11+,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H]([C@@]([C@@H]3[C@H]2OC1=O)(CO)O)O)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 Hemistepta Lyrata (Plant) Rel Props:Reference:ISBN:9788185042114