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Molecule
Scopolin
CAS: 531-44-2 · C16H18O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 531-44-2
- Molecular Formula
- C16H18O9
- Molecular Mass
- 354.31 g/mol
Identifiers
CAS Registry Number
531-44-2
SMILES
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
SGTCGCCQZOUMJJ-YMILTQATSA-N
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
Names and Synonyms
- Scopolin Synonym
- 2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-6-methoxy- Synonym
- Scopolin Synonym
- 7-(β-D-Glucopyranosyloxy)-6-methoxy-2H-1-benzopyran-2-one Synonym
- Scopoletin 7-glucoside Synonym
- 6-Methoxy-7-(β-D-glucopyranosyloxy)coumarin Synonym
- Scopoloside Synonym
- Scopoline Synonym
- Scopoletin 7-O-β-D-glucopyranoside Synonym
- Scopoletin 7-O-glucoside Synonym
- NSC 404560 Synonym
- 7-O-β-Glucopyranosylscopoletin Synonym
- 7-(β-D-Glucopyranosyloxy)-6-methoxycoumarin Synonym
- 6-Methoxycoumarin 7-O-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.31 g/mol | CAS Common Chemistry |
| 354.311 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 |
| 138.82 Ų | RDKit | |
| 134.91 Ų | chempirical lib | |
| LogP | -1.0197000000000007 | RDKit |
| -1.0197 | RDKit | |
| Molar Refractivity | 83.43120000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 354.09508215599993 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 = 354.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O9.
