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Molecule
(-)-Sweroside
CAS: 14215-86-2 · C16H22O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14215-86-2
- Molecular Formula
- C16H22O9
- Molecular Mass
- 358.34 g/mol
Identifiers
CAS Registry Number
14215-86-2
SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21
InChI Key
VSJGJMKGNMDJCI-ZASXJUAOSA-N
InChI
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
Names and Synonyms
- (-)-Sweroside Common Name
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS,5R,6S)- Synonym
- Sweroside Synonym
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, [4aS-(4aα,5β,6α)]- Synonym
- (4aS,5R,6S)-5-Ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one Synonym
- (-)-Sweroside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.34 g/mol | CAS Common Chemistry |
| 358.3430000000002 g/mol | RDKit | |
| 358.343 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSJGJMKGNMDJCI-ZASXJUAOSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | (-)-Sweroside | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.91 Ų | RDKit |
| LogP | -1.5915999999999988 | RDKit |
| -1.5916 | RDKit | |
| Molar Refractivity | 80.56120000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 358.12638228399993 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 = 358.34 g/mol. Edit any field — others recompute live.
