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Molecule
D-Glucaric Acid, Calcium Salt, Hydrate (1:1:4)
CAS: 5793-89-5 · C6H18CaO12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5793-89-5
- Molecular Formula
- C6H18CaO12
- Molecular Mass
- 322.28 g/mol
Identifiers
CAS Registry Number
5793-89-5
SMILES
O.O.O.O.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.[Ca]
InChI Key
SKUXXZGJLHEMHY-WQMSYZFBSA-N
InChI
InChI=1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/t1-,2-,3-,4+;;;;;/m0...../s1
Names and Synonyms
- D-Glucaric Acid, Calcium Salt, Hydrate (1:1:4) Systematic Name
- D-Glucaric acid, calcium salt, hydrate (1:1:4) Synonym
- Glucaric acid, calcium salt, tetrahydrate, D- Synonym
- D-Glucaric acid, calcium salt (1:1), tetrahydrate Synonym
- Calcium D-saccharate tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.28 g/mol | CAS Common Chemistry |
| 322.27600000000007 g/mol | RDKit | |
| 322.276 g/mol | RDKit | |
| 324.292 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C(O)C(O)C(O)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/t1-,2-,3-,4+;;;;;/m0...../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKUXXZGJLHEMHY-WQMSYZFBSA-N | CAS Common Chemistry |
| Name | D-Glucaric acid, calcium salt, hydrate (1:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 281.52 Ų | RDKit |
| LogP | -7.080399999999993 | RDKit |
| -7.0804 | RDKit | |
| Molar Refractivity | 59.50800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 322.042416996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 322.28 g/mol. Edit any field — others recompute live.
