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108124-75-0 molecular structure
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methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

ChemBase ID: 304555
Molecular Formular: C14H18O9
Molecular Mass: 330.28732
Monoisotopic Mass: 330.09508216
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

Cite this record

CBID:304555 http://www.chembase.cn/molecule-304555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
IUPAC Traditional name
methyl 2-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
CAS Number
108124-75-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00782
Data Source Data ID Price
BioBioPha
BBP00782 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.74097  H Acceptors
H Donor LogD (pH = 5.5) -0.24850069 
LogD (pH = 7.4) -0.25043622  Log P -0.24847595 
Molar Refractivity 74.1895 cm3 Polarizability 29.808172 Å3
Polar Surface Area 145.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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