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4-Methylumbelliferyl Β-D-Xyloside
CAS: 6734-33-4 | C15H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6734-33-4
Molecular Formula:
C15H16O7
Molecular Mass:
308.29 g/mol
Names and Synonyms:
4-Methylumbelliferyl Β-D-Xyloside
2H-1-Benzopyran-2-one, 4-methyl-7-(β-D-xylopyranosyloxy)-
Coumarin, 4-methyl-7-(β-D-xylopyranosyloxy)-
4-Methyl-7-(β-D-xylopyranosyloxy)-2H-1-benzopyran-2-one
4-Methylumbelliferyl β-D-xyloside
4-Methylumbelliferyl β-D-xylopyranoside
4-Methylumbelliferone-β-D-xyloside
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI:
InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1
Key Properties
Melting Point
213-214 °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 | 308.29 g/mol | CAS Common Chemistry |
| 308.286 g/mol | RDKit | |
| 308.089602852 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC3OCC(O)C(O)C3O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWIYLOHVJDJZOQ-KAOXEZKKSA-N | CAS Common Chemistry |
| Melting Point | 213-214 °C | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl β-D-xyloside | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.36000000000001 Ų | RDKit |
| LogP | -0.08078000000000046 | RDKit |
| Molar Refractivity | 75.60940000000002 | RDKit |
