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141661-82-7 molecular structure
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(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 169543
Molecular Formular: C11H20O10
Molecular Mass: 312.2705
Monoisotopic Mass: 312.10564684
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](CO[C@H](C1O)O)O)O)O)O
Canonical SMILES:
OCC1O[C@@H](O[C@H]2[C@H](O)CO[C@H](C2O)O)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4?,5+,6+,7?,8?,9+,10-,11+/m1/s1
InChIKey:
XSXQXHMPBBNYRD-XXSRBRJJSA-N

Cite this record

CBID:169543 http://www.chembase.cn/molecule-169543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
Synonyms
3-O-β-D-Galactopyranosyl-β-L-arabinopyranose
CAS Number
141661-82-7
PubChem SID
162263675
PubChem CID
71317026

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC G154500 external link Add to cart
PubChem 71317026 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71317026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.265109  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.0730405 
LogD (pH = 7.4) -4.073099  Log P -4.07304 
Molar Refractivity 62.3742 cm3 Polarizability 26.454504 Å3
Polar Surface Area 169.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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