(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
PubChem CID: 637312
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC2)CC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | CO[C@@H]O[C@@H]CO[C@@H]OC[C@@][C@@H]5O))O)CO))))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O10 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCO2)OC1 |
| Inchi Key | FZALMFVOUJCZLO-DZCYRZCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol |
| Exact Mass | 326.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 326.3 |
| Gi Absorption | False |
| 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/C12H22O10/c1-19-10-8(16)7(15)6(14)5(22-10)2-20-11-9(17)12(18,3-13)4-21-11/h5-11,13-18H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11+,12-/m0/s1 |
| Smiles | CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@H]([C@@](CO2)(CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12770603