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Molecule
D-Gulono-1,4-Lactone
CAS: 6322-07-2 · C6H10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6322-07-2
- Molecular Formula
- C6H10O6
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
6322-07-2
SMILES
O=C1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O
InChI Key
SXZYCXMUPBBULW-LECHCGJUSA-N
InChI
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1
Names and Synonyms
- D-Gulono-1,4-Lactone Systematic Name
- D-Gulonic acid, γ-lactone Synonym
- Gulonic acid, γ-lactone, D- Synonym
- γ-D-Gulonolactone Synonym
- 1,4-D-Gulonolactone Synonym
- D-Gulono-1,4-lactone Synonym
- D-Gulonolactone Synonym
- D-Gulono-γ-lactone Synonym
- NSC 34392 Synonym
- D-Gulonic γ-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.14000000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(O)CO)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXZYCXMUPBBULW-LECHCGJUSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | D-Gulono-1,4-lactone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | -3.0132 | RDKit |
| Molar Refractivity | 34.9862 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 178.04773804 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 = 178.14 g/mol. Edit any field — others recompute live.
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