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31427-08-4 molecular structure
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(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 305597
Molecular Formular: C13H18O8
Molecular Mass: 302.27722
Monoisotopic Mass: 302.10016754
SMILES and InChIs

SMILES:
c1(c(ccc(c1)O)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](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey:
LWEHRPZXRYZMDC-UJPOAAIJSA-N

Cite this record

CBID:305597 http://www.chembase.cn/molecule-305597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Isotachioside
CAS Number
31427-08-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02149
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8189745  H Acceptors
H Donor LogD (pH = 5.5) -1.0596449 
LogD (pH = 7.4) -1.0612665  Log P -1.0596242 
Molar Refractivity 68.6274 cm3 Polarizability 27.839556 Å3
Polar Surface Area 128.84 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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