(3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10922510
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCOCCO))OC[C@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | NAJPAGUETSZHOG-HNJRMYHASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | n-butyl-beta-d-fructopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)(C)OC |
| Compound Name | (3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 236.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 236.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10?/m1/s1 |
| Smiles | CCCCOC1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20422359