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Scopolin
CAS: 531-44-2 | C16H18O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-44-2
Molecular Formula:
C16H18O9
Molecular Mass:
354.31 g/mol
Names and Synonyms:
Scopolin
2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-6-methoxy-
Scopolin
7-(β-D-Glucopyranosyloxy)-6-methoxy-2H-1-benzopyran-2-one
Scopoletin 7-glucoside
6-Methoxy-7-(β-D-glucopyranosyloxy)coumarin
Scopoloside
Scopoline
Scopoletin 7-O-β-D-glucopyranoside
Scopoletin 7-O-glucoside
NSC 404560
7-O-β-Glucopyranosylscopoletin
7-(β-D-Glucopyranosyloxy)-6-methoxycoumarin
6-Methoxycoumarin 7-O-β-D-glucoside
Identifiers:
SMILES:
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Key Properties
Melting Point
221-223 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.31 g/mol | CAS Common Chemistry |
| 354.311 g/mol | RDKit | |
| 354.09508215599993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scopolin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C | CAS Common Chemistry |
| Name | Scopolin | 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 | 2 | RDKit |
| Topological Polar Surface Area | 138.82000000000002 Ų | RDKit |
| LogP | -1.0197000000000007 | RDKit |
| Molar Refractivity | 83.43120000000002 | RDKit |
