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2-(4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetonitrile
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ChemBase ID:
305450
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Molecular Formular:
C14H17NO7
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Molecular Mass:
311.28728
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Monoisotopic Mass:
311.10050189
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SMILES and InChIs
SMILES:
c1c(cc(c(c1)CC#N)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)ccc2CC#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey:
HVSMXONXCJBJIF-RKQHYHRCSA-N
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Cite this record
CBID:305450 http://www.chembase.cn/molecule-305450.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetonitrile
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IUPAC Traditional name
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2-(4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetonitrile
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.388603
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-1.2063116
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LogD (pH = 7.4)
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-1.2106639
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Log P
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-1.2062558
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Molar Refractivity
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72.4511 cm3
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Polarizability
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28.822826 Å3
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Polar Surface Area
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143.4 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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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent