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527-52-6 molecular structure
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(2R,4R,5S)-6-methyloxane-2,4,5-triol

ChemBase ID: 167451
Molecular Formular: C6H12O4
Molecular Mass: 148.15708
Monoisotopic Mass: 148.07355886
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C[C@@H](OC1C)O)O)O
Canonical SMILES:
O[C@H]1C[C@@H](O)[C@@H](C(O1)C)O
InChI:
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3?,4-,5-,6-/m1/s1
InChIKey:
FDWRIIDFYSUTDP-YMFWUOAHSA-N

Cite this record

CBID:167451 http://www.chembase.cn/molecule-167451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,5S)-6-methyloxane-2,4,5-triol
IUPAC Traditional name
(2R,4R,5S)-6-methyloxane-2,4,5-triol
Synonyms
2,6-Dideoxy-D-ribo-hexose
Digitoxose
(+)-Digitoxose
2,6-Dideoxy-D-altrose
NSC 87513
D-Digitoxose
CAS Number
527-52-6
PubChem SID
162261584
PubChem CID
71316085

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D445990 external link Add to cart
PubChem 71316085 external link
Data Source Data ID Price
TRC
D445990 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.309899  H Acceptors
H Donor LogD (pH = 5.5) -0.98499125 
LogD (pH = 7.4) -0.9849965  Log P -0.9849912 
Molar Refractivity 32.869 cm3 Polarizability 13.731559 Å3
Polar Surface Area 69.92 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 - D445990 external link
A derivative of D-ribo-Hexonic acid that is metabolized in the liver. It inhibits glucose-stimulated insulin release.

REFERENCES

REFERENCES

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  • • Domschke, W. et al.: Naun.-Schmied. Arch. Pharmacol., 265, 149 (1969)
  • • Brown, D.F. et al.: Experientia, 39, 979 (1969)
  • • Hussain, M. et al.: Biochem. Biophys. Res. Comm., 129, 358 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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