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methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
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ChemBase ID:
304555
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Molecular Formular:
C14H18O9
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Molecular Mass:
330.28732
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Monoisotopic Mass:
330.09508216
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SMILES and InChIs
SMILES:
c1ccc(c(c1O)C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cccc(c2C(=O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C14H18O9/c1-21-13(20)9-6(16)3-2-4-7(9)22-14-12(19)11(18)10(17)8(5-15)23-14/h2-4,8,10-12,14-19H,5H2,1H3/t8-,10-,11+,12-,14-/m1/s1
InChIKey:
TWLFBAOUJJRVBT-RRZLQCMWSA-N
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Cite this record
CBID:304555 http://www.chembase.cn/molecule-304555.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
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IUPAC Traditional name
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methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
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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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9.74097
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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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-0.24850069
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LogD (pH = 7.4)
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-0.25043622
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Log P
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-0.24847595
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Molar Refractivity
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74.1895 cm3
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Polarizability
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29.808172 Å3
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Polar Surface Area
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145.91 Å2
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Rotatable Bonds
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5
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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