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6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
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ChemBase ID:
304373
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Molecular Formular:
C16H18O9
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Molecular Mass:
354.30872
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Monoisotopic Mass:
354.09508216
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SMILES and InChIs
SMILES:
c1(c(cc2c(c1)ccc(=O)o2)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey:
SGTCGCCQZOUMJJ-YMILTQATSA-N
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Cite this record
CBID:304373 http://www.chembase.cn/molecule-304373.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
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IUPAC Traditional name
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Synonyms
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Scopoletin glucoside
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Scopolin
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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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12.200013
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-0.94594514
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LogD (pH = 7.4)
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-0.94595194
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Log P
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-0.9459451
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Molar Refractivity
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82.1371 cm3
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Polarizability
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32.61913 Å3
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Polar Surface Area
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134.91 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
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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99.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent