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Molecule
Bis(D-Gluconato-Κo1,Κo2)Copper
CAS: 527-09-3 · C12H22CuO14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-09-3
- Molecular Formula
- C12H22CuO14
- Molecular Mass
- 453.84 g/mol
Identifiers
CAS Registry Number
527-09-3
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 Key
OCUCCJIRFHNWBP-IYEMJOQQSA-L
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
Names and Synonyms
- Bis(D-Gluconato-Κo1,Κo2)Copper Synonym
- Copper, bis(D-gluconato-κO1,κO2)- Synonym
- Gluconic acid, copper(2+) salt (2:1), D- Synonym
- Copper, bis(D-gluconato-O1,O2)- Synonym
- D-Gluconic acid, copper complex Synonym
- Bis(D-gluconato-κO1,κO2)copper Synonym
- Cupric gluconate Synonym
- Gluconic acid, copper(2+) salt Synonym
- D-Gluconic acid, copper(2+) salt Synonym
- Copper(II) gluconate Synonym
- Helshas Cu Synonym
- Labicuper Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.84 g/mol | CAS Common Chemistry |
| 453.84000000000003 g/mol | RDKit | |
| 456.864 g/mol | chempirical lib | |
| 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 |
| 254.9 Ų | chempirical lib | |
| LogP | -9.658100000000003 | RDKit |
| -9.6581 | RDKit | |
| Molar Refractivity | 72.24000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 453.03055288399986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 453.84 g/mol. Edit any field — others recompute live.
