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81131-46-6 molecular structure
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(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 132695
Molecular Formular: C13H24O11
Molecular Mass: 356.32306
Monoisotopic Mass: 356.13186159
SMILES and InChIs

SMILES:
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
Canonical SMILES:
CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9-,10-,11+,12-,13+/m1/s1
InChIKey:
WOKXHOIRHHAHDA-RQAWEPKVSA-N

Cite this record

CBID:132695 http://www.chembase.cn/molecule-132695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
β-D-Gal-[1→3]-β-D-Gal-1→OMe
Methyl 3-O-β-D-galactopyranosyl-β-D-galactopyranoside
CAS Number
81131-46-6
PubChem SID
24896579
162226972
PubChem CID
54441516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M0900 external link Add to cart Please log in.
Data Source Data ID
PubChem 54441516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.940494  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.0602484 
LogD (pH = 7.4) -4.060261  Log P -4.0602484 
Molar Refractivity 73.0879 cm3 Polarizability 30.830313 Å3
Polar Surface Area 178.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M0900 external link
Application
A model compound for the study of galactopyranans by NMR spectroscopy.1 Useful for specificity studies of antigalactopyranan monoclonal antibodies.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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