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2595-98-4 molecular structure
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(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 107771
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
O[C@H]1[C@@H](O)[C@H](OC(O)[C@H]1O)CO
Canonical SMILES:
OC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1
InChIKey:
WQZGKKKJIJFFOK-WHZQZERISA-N

Cite this record

CBID:107771 http://www.chembase.cn/molecule-107771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
D-talo-hexose
(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms
D-(+)-Talose
D-TALOSE
CAS Number
2595-98-4
EC Number
219-996-5
MDL Number
MFCD00135834
Beilstein Number
1724617
PubChem SID
162094873
24888578
PubChem CID
441035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 441035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.298101  H Acceptors
H Donor LogD (pH = 5.5) -2.93254 
LogD (pH = 7.4) -2.932594  Log P -2.9325392 
Molar Refractivity 35.9234 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Melting Point
124-127 °C expand Show data source
Optical Rotation
[α]20/D +21±1°, 3 hr, c = 1% in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H12O6 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204981 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 86265 external link
Application
D-Talose, a C-2 epimer of galactose, is used as a substrate to identify, differentiate and characterize ribose-5-phosphate isomerase(s) of Clostridia.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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