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Molecule
D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Calcium Salt (1:2)
CAS: 6055-82-9 · C6H14Ca2O12P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6055-82-9
- Molecular Formula
- C6H14Ca2O12P2
- Molecular Mass
- 420.27 g/mol
Identifiers
CAS Registry Number
6055-82-9
SMILES
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ca].[Ca]
InChI Key
IANQNDYJIJJCAC-ABICQQBESA-N
InChI
InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/t3-,5-,6-;;/m1../s1
Names and Synonyms
- D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Calcium Salt (1:2) Synonym
- D-Fructose, 1,6-bis(dihydrogen phosphate), calcium salt (1:2) Synonym
- Fructose, 1,6-diphosphate, dicalcium salt, D- Synonym
- Calcium fructose diphosphate Synonym
- Candiolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.27 g/mol | CAS Common Chemistry |
| 424.302 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/t3-,5-,6-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IANQNDYJIJJCAC-ABICQQBESA-N | CAS Common Chemistry |
| Name | D-Fructose, 1,6-bis(dihydrogen phosphate), calcium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 211.27999999999997 Ų | RDKit |
| 211.28 Ų | RDKit | |
| LogP | -3.9048 | RDKit |
| Molar Refractivity | 70.5276 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 419.921231108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 420.27 g/mol. Edit any field — others recompute live.
