(2S,3R,4R,5S,6R)-2-[[(2S,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102242608
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OC))[C@@H][C@H][C@@H]6C[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(CC2CCCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[[(2S,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O10 |
| Scaffold Graph Node Bond Level | C1CCC(CC2CCCOC2)OC1 |
| Inchi Key | DVUBRIJBGLANPZ-VOMQWEQLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cellobioside |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4R,5S,6R)-2-[[(2S,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 354.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 354.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O10/c1-22-14-13(21)9(17)5(7(3-15)24-14)2-6-10(18)12(20)11(19)8(4-16)23-6/h5-21H,2-4H2,1H3/t5-,6+,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)C[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:ISBN:9788171360536