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41107-82-8 molecular structure
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(2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 160685
Molecular Formular: C6H12O5
Molecular Mass: 164.15648
Monoisotopic Mass: 164.06847348
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@@H]1CO)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@@H]([C@H](C1O)O)CO
InChI:
InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5+,6?/m1/s1
InChIKey:
MCHWWJLLPNDHGL-VRPWFDPXSA-N

Cite this record

CBID:160685 http://www.chembase.cn/molecule-160685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Synonyms
NSC 129241
2,5-Anhydro-D-mannitol
CAS Number
41107-82-8
PubChem SID
162254820
PubChem CID
59445981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A649000 external link Add to cart
PubChem 59445981 external link
Data Source Data ID Price
TRC
A649000 external link Add to cart Please log in.
Data Source Data ID
PubChem 59445981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.753447  H Acceptors
H Donor LogD (pH = 5.5) -2.5683153 
LogD (pH = 7.4) -2.5683172  Log P -2.5683153 
Molar Refractivity 34.8935 cm3 Polarizability 14.43744 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
100-101°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A649000 external link
A carbohydrate metabolism regulator that has been shown to inhibit gluconeogenesis from lactate plus pyruvate and from substrates that enter the gluconeogenic pathway as triose phosphate.

REFERENCES

REFERENCES

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  • • Joet, T., et al.: Biochem. J., 381, 905 (2004)
  • • Girardin, E., et al.: J. Biol. Chem., 280, 38059 (2004)
  • • Nghiem, N., et al.: App. Biochem. Biotechnol., 141, 335 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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