Back to Search
Bis(D-Gluconato-Κo1,Κo2)Copper
CAS: 527-09-3 | C12H22CuO14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-09-3
Molecular Formula:
C12H22CuO14
Molecular Mass:
453.84 g/mol
Names and Synonyms:
Bis(D-Gluconato-Κo1,Κo2)Copper
Copper, bis(D-gluconato-κO1,κO2)-
Gluconic acid, copper(2+) salt (2:1), D-
Copper, bis(D-gluconato-O1,O2)-
D-Gluconic acid, copper complex
Bis(D-gluconato-κO1,κO2)copper
Cupric gluconate
Gluconic acid, copper(2+) salt
D-Gluconic acid, copper(2+) salt
Copper(II) gluconate
Helshas Cu
Labicuper
Identifiers:
SMILES:
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cu+2]
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
Key Properties
Melting Point
155-157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.84 g/mol | CAS Common Chemistry |
| 453.84000000000003 g/mol | RDKit | |
| 453.03055288399986 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Cu+2]2([O-]C(=O)C([OH]2)C(O)C(O)C(O)CO)[OH]C1C(O)C(O)C(O)CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OCUCCJIRFHNWBP-IYEMJOQQSA-L | CAS Common Chemistry |
| Melting Point | 155-157 °C | CAS Common Chemistry |
| Name | Bis(D-gluconato-κO1,κO2)copper | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 282.56 Ų | RDKit |
| LogP | -9.658100000000003 | RDKit |
| Molar Refractivity | 72.24000000000002 | RDKit |
