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Molecule
Swertiamarin
CAS: 17388-39-5 · C16H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17388-39-5
- Molecular Formula
- C16H22O10
- Molecular Mass
- 374.34 g/mol
Identifiers
CAS Registry Number
17388-39-5
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@]21O
InChI Key
HEYZWPRKKUGDCR-QBXMEVCASA-N
InChI
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
Names and Synonyms
- Swertiamarin Synonym
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)- Synonym
- Swertiamarin Synonym
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, [4aR-(4aα,5β,6α)]- Synonym
- (4aR,5R,6S)-5-Ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-1H,3H-pyrano[3,4-c]pyran-1-one Synonym
- Swertiamarine Synonym
- Swertiamaroside Synonym
- Swertamarin Synonym
- Swertimarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.34 g/mol | CAS Common Chemistry |
| 374.3420000000002 g/mol | RDKit | |
| 374.342 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HEYZWPRKKUGDCR-QBXMEVCASA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | Swertiamarin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.14 Ų | RDKit |
| LogP | -2.476699999999998 | RDKit |
| -2.4767 | RDKit | |
| Molar Refractivity | 82.02100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 374.1212969039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 374.34 g/mol. Edit any field — others recompute live.
