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

ChemBase ID: 89378
Molecular Formular: C6H12O5
Molecular Mass: 164.15648
Monoisotopic Mass: 164.06847348
SMILES and InChIs

SMILES:
O[C@@H]1[C@@H]([C@H](O[C@@H]1CO)CO)O
Canonical SMILES:
OC[C@H]1O[C@@H]([C@H]([C@H]1O)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-KAZBKCHUSA-N

Cite this record

CBID:89378 http://www.chembase.cn/molecule-89378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Synonyms
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)tetrahydrofuran-3,4-diol
NSC 129241
2,5-Anhydro-D-mannitol
CAS Number
41107-82-8
MDL Number
MFCD00012443
PubChem SID
162076258
PubChem CID
6553877

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR4900T external link Add to cart Please log in.
Data Source Data ID
PubChem 6553877 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 Bioassay(PubChem)
Melting Point
100-101°C expand Show data source
Storage Warning
Irritant/Store at -20oC expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR4900T external link
Regulates carbohydrate metabolism. Inhibits gluconeogenesis from lactate, pyruvate & from substratesthat enter the gluconeogenic pathway.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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