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4-Methylumbelliferyl Β-D-Glucopyranoside
CAS: 18997-57-4 | C16H18O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18997-57-4
Molecular Formula:
C16H18O8
Molecular Mass:
338.31 g/mol
Names and Synonyms:
4-Methylumbelliferyl Β-D-Glucopyranoside
2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-4-methyl-
Coumarin, 7-(β-D-glucopyranosyloxy)-4-methyl-
7-(β-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one
4-Methylumbelliferyl-β-D-glucoside
4-Methylumbelliferone β-D-glucoside
4-Methylumbelliferyl glucoside
4-Methylumbelliferyl β-D-glucopyranoside
4-Methyl-coumarin-7-O-β-D-glucoside
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI:
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Key Properties
Melting Point
205-207 °C @ Solvent: Ethanol
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 |
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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 | 338.31 g/mol | CAS Common Chemistry |
| 338.312 g/mol | RDKit | |
| 338.10016753599996 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YUDPTGPSBJVHCN-YMILTQATSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.59 Ų | RDKit |
| LogP | -0.7198800000000007 | RDKit |
| Molar Refractivity | 81.61620000000002 | RDKit |
