2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
PubChem CID: 4205683
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| Compound Synonyms | 92457-02-8, DTXSID10919159, 3-[3-(Hexopyranosyloxy)propoxy]propyl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCCC1CCCCC1)CCCCC1CCCCC1 |
| Np Classifier Class | Fatty acyl glycosides of mono- and disaccharides |
| Deep Smiles | OCCOCOCCCOCCCOCOCCO))CCC6O))O))O))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCCCOCCCOC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O13 |
| Scaffold Graph Node Bond Level | C1CCC(OCCCOCCCOC2CCCCO2)OC1 |
| Inchi Key | FROLUYNBHPUZQU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | digalactosyl diglyceride |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, COC(C)OC |
| Compound Name | 2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol |
| Exact Mass | 458.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2 |
| Smiles | C(COCCCOC1C(C(C(C(O1)CO)O)O)O)COC2C(C(C(C(O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyl glycosides |
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