(2S,3R,4R,5R,6R)-2-[(2R,3R,4R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
PubChem CID: 22214415
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | COCC[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-[(2R,3R,4R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H28O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2)OC1 |
| Inchi Key | SXIOJEVKCQPWHX-WCIVGZCXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+)-methylpachybioside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, COC(C)OC, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4R,5R,6R)-2-[(2R,3R,4R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Exact Mass | 336.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 336.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28O8/c1-7-11(16)14(20-5)12(17)15(22-7)23-13-8(2)21-10(19-4)6-9(13)18-3/h7-17H,6H2,1-5H3/t7-,8-,9-,10?,11-,12-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(C[C@H]2OC)OC)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9788172361150