Home > Compound List > Compound details
27826-73-9 molecular structure
click picture or here to close

(2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 160669
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([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?/m0/s1
InChIKey:
MCHWWJLLPNDHGL-AMVSKUEXSA-N

Cite this record

CBID:160669 http://www.chembase.cn/molecule-160669.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Synonyms
2,5-Anhydro-D-sorbitol
2,5-Anhydrosorbitol
2,5-Anhydro-D-glucitol
CAS Number
27826-73-9
PubChem SID
162254804
PubChem CID
46783459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A648005 external link Add to cart
PubChem 46783459 external link
Data Source Data ID Price
TRC
A648005 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783459 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
Colourless Thick Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A648005 external link
An intermediate for the production of phosphate derivatives of 2,5-Anhydro-D-glucitol. (See catalogue numbers A648020 and A648040).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dayan, F., et al.: J. Chem. Ecol., 26, 2079 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle