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20869-27-6 molecular structure
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(3R,4S,6S)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 169547
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O
Canonical SMILES:
OCC1OC(O)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6-,7+,8?,9?,10+,11?,12-/m0/s1
InChIKey:
GUBGYTABKSRVRQ-LNEALCEXSA-N

Cite this record

CBID:169547 http://www.chembase.cn/molecule-169547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,6S)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
(3R,4S,6S)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Synonyms
Epilactose
4-O-β-D-Galactopyranosyl-D-mannopyranose
4-O-β-Galactopyranosyl-D-mannopyranoside
CAS Number
20869-27-6
PubChem SID
162263679
PubChem CID
70837736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G154850 external link Add to cart
PubChem 70837736 external link
Data Source Data ID Price
TRC
G154850 external link Add to cart Please log in.
Data Source Data ID
PubChem 70837736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2543745  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.703376 
LogD (pH = 7.4) -4.7034354  Log P -4.703375 
Molar Refractivity 68.3367 cm3 Polarizability 28.969793 Å3
Polar Surface Area 189.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
194-196°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under inert atmosphere 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 - G154850 external link
An inducer of xylanase and cellulase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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