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(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol
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ChemBase ID:
129584
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Molecular Formular:
C12H22O11
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Molecular Mass:
342.29648
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Monoisotopic Mass:
342.11621152
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SMILES and InChIs
SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
InChIKey:
HIWPGCMGAMJNRG-NCFXGAEVSA-N
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Cite this record
CBID:129584 http://www.chembase.cn/molecule-129584.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol
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IUPAC Traditional name
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Synonyms
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2-O-beta-D-Glucopyranosyl-alpha-D-glucose
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Sophorose
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.267477
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-4.703376
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LogD (pH = 7.4)
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-4.7034335
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Log P
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-4.703375
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Molar Refractivity
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68.3367 cm3
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Polarizability
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28.969793 Å3
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Polar Surface Area
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189.53 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Density
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1.768 g/mL
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent