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527-09-3 molecular structure
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{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

ChemBase ID: 145685
Molecular Formular: C12H22CuO14
Molecular Mass: 453.84068
Monoisotopic Mass: 453.03055288
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Cu]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Cu]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
InChI:
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKey:
OCUCCJIRFHNWBP-IYEMJOQQSA-L

Cite this record

CBID:145685 http://www.chembase.cn/molecule-145685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
IUPAC Traditional name
{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Synonyms
D-Gluconic acid copper(II) salt
Copper(II) D-gluconate
D-葡萄糖酸 铜(II) 盐
葡萄糖酸铜
CAS Number
527-09-3
EC Number
208-408-2
MDL Number
MFCD00075297
PubChem SID
162239888
24861250
PubChem CID
14475285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
344419 external link Add to cart Please log in.
Data Source Data ID
PubChem 14475285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.357732  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) -7.7058005 
LogD (pH = 7.4) -7.7058477  Log P -7.7058 
Molar Refractivity 74.6868 cm3 Polarizability 34.865532 Å3
Polar Surface Area 254.9 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
Melting Point
155-157 °C(lit.) expand Show data source
Optical Rotation
[α]26/D +15°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H22CuO14 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 344419 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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