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Molecule
Gentiopicroside
CAS: 20831-76-9 · C16H20O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20831-76-9
- Molecular Formula
- C16H20O9
- Molecular Mass
- 356.33 g/mol
Identifiers
CAS Registry Number
20831-76-9
SMILES
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
DUAGQYUORDTXOR-GPQRQXLASA-N
InChI
InChI=1S/C16H20O9/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/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
Names and Synonyms
- Gentiopicroside Synonym
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)- Synonym
- (5R,6S)-5-Ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-1-one Synonym
- NSC 606402 Synonym
- 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-, (5R,6S)- Synonym
- Gentiopicrin Synonym
- Gentiopicroside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.33 g/mol | CAS Common Chemistry |
| 356.327 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=C2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20O9/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/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUAGQYUORDTXOR-GPQRQXLASA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Gentiopicroside | 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 | 134.91000000000003 Ų | RDKit |
| 134.91 Ų | RDKit | |
| LogP | -1.6715 | RDKit |
| Molar Refractivity | 80.53720000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 356.11073221999993 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 = 356.33 g/mol. Edit any field — others recompute live.
