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Molecule
D-Gluconic Acid Δ-Lactone 2,3,4,6-Tetraacetate
CAS: 61259-48-1 · C14H18O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61259-48-1
- Molecular Formula
- C14H18O10
- Molecular Mass
- 346.29 g/mol
Identifiers
CAS Registry Number
61259-48-1
SMILES
CC(=O)OC[C@H]1OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
BWFISYIJSZXAOV-FVCCEPFGSA-N
InChI
InChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1
Names and Synonyms
- D-Gluconic Acid Δ-Lactone 2,3,4,6-Tetraacetate Systematic Name
- D-Gluconic acid, δ-lactone, 2,3,4,6-tetraacetate Synonym
- D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.29 g/mol | CAS Common Chemistry |
| 346.28800000000007 g/mol | RDKit | |
| 346.288 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(=O)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWFISYIJSZXAOV-FVCCEPFGSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.50000000000003 Ų | RDKit |
| 131.5 Ų | RDKit | |
| LogP | -0.7299999999999993 | RDKit |
| -0.73 | RDKit | |
| Molar Refractivity | 73.17500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 346.08999677599996 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.
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MW = 346.29 g/mol. Edit any field — others recompute live.
