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87-81-0 molecular structure
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(2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 177978
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@@](OC1)(CO)O)O)O)O
Canonical SMILES:
OC[C@]1(O)OC[C@H]([C@@H](C1O)O)O
InChI:
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1
InChIKey:
LKDRXBCSQODPBY-JTSAIASGSA-N

Cite this record

CBID:177978 http://www.chembase.cn/molecule-177978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
(2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms
D-lyxo-2-Hexulose
D-Tagatose
CAS Number
87-81-0
PubChem SID
164233888
PubChem CID
71752285

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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PubChem 71752285 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71752285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.291031  H Acceptors
H Donor LogD (pH = 5.5) -2.7580063 
LogD (pH = 7.4) -2.7585566  Log P -2.7579994 
Molar Refractivity 36.3608 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T004850 external link
A monosaccharide (hexose) that can be used as a low-calorie sweetener, as an intermediate for synthesis of other optically active compounds, and as an additive in detergent, cosmetic, and pharmaceutical formulation.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oh, D. et al.: Appl. Microbiol. Biotech., 76, 76, 1 (2007)
  • • Lu, Y. et al.: Int. J. Cosm. Sci., 24, 225 (2007)
  • • Donner, T.W. et al.: Diab. Obes. Metab., 1, 285 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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