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IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C6H12O6 | — | pubchem |
| Molecular weight | 180.16 | g/mol | chembl |
| 180.16 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | greater than 212 °F at 760 mmHg (USCG, 1999) | — | pubchem |
| Density | 1.2 at 68 °F (est.) (USCG, 1999) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = -3.00 | — | pubchem |
| Melting point | less than 32 °F (USCG, 1999) | — | pubchem |
| Vapor pressure | 8.0X10-14 mm Hg at 25 °C /extrapolated from a higher solid-phase temperature range/ | — | pubchem |
| Water solubility | Soluble | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | -3.22 | — | chembl |
| XLogP | -2.6 | — | pubchem |
| MolLogP (Crippen) | -3.221 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 6 | — | chembl |
| 6 | — | pubchem | |
| H-bond donors | 5 | — | chembl |
| 5 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 1 | — | chembl |
| 1 | — | pubchem | |
| Polar surface area (TPSA) | 110.38 | Ų | chembl |
| 110 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.29 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 1 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 151 | — | pubchem |
| Heavy atom count | 12 | — | pubchem |
| Molar refractivity | 35.99 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 68.64 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 0 | — | rdkit |
| Aliphatic rings | 1 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 6 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Alcohol | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.