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6556-12-3 molecular structure
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(3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

ChemBase ID: 302386
Molecular Formular: C6H10O7
Molecular Mass: 194.1394
Monoisotopic Mass: 194.04265266
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C(O[C@H](C1O)O)C(=O)O)O)O
Canonical SMILES:
O[C@@H]1OC(C(=O)O)[C@H]([C@H](C1O)O)O
InChI:
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3?,4?,6-/m1/s1
InChIKey:
AEMOLEFTQBMNLQ-FUGZTNNXSA-N

Cite this record

CBID:302386 http://www.chembase.cn/molecule-302386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Synonyms
D-Glucuronic acid
D-葡萄糖醛酸
CAS Number
6556-12-3
EC Number
229-486-4
MDL Number
MFCD00077778
Beilstein Number
1727083
Merck Index
144465

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.207791  H Acceptors
H Donor LogD (pH = 5.5) -4.8822365 
LogD (pH = 7.4) -6.0563807  Log P -2.6122646 
Molar Refractivity 35.7908 cm3 Polarizability 15.209947 Å3
Polar Surface Area 127.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 158°C dec. expand Show data source
Optical Rotation
+35 (c=6 in water) expand Show data source
RTECS
LZ8836600 expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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