| Canonical Smiles | C(C(C(C(C(=O)CO)O)O)O)O |
|---|---|
| IUPAC Name | (3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one |
| InChIKey | BJHIKXHVCXFQLS-ZXEDONINSA-N |
| INCHI | 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 |
| Isomeric SMILES | C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O |
| Molecular Weight | 180.16 |
| Beilstein | 1(4)4401 |
| Reaxy-Rn | 2207947 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207947&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monosaccharides |
| Alternative Parents | Beta-hydroxy ketones Acyloins Alpha-hydroxy ketones Secondary alcohols 1,2-diols Primary alcohols Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Monosaccharide - Beta-hydroxy ketone - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - 1,2-diol - Polyol - Organic oxide - Hydrocarbon derivative - Primary alcohol - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. |
| External Descriptors | Not available |
| Solubility | Soluble in water |
|---|---|
| Sensitivity | Hygroscopic |
| Specific Rotation[α] | -4° (C=1,H2O) |
| Melt Point(°C) | 113 °C |
| Molecular Weight | 180.160 g/mol |
| XLogP3 | -3.200 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 180.063 Da |
| Monoisotopic Mass | 180.063 Da |
| Topological Polar Surface Area | 118.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 147.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
