Back to Search
Molecule
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
Identifiers
CAS Registry Number
6734-33-4
SMILES
Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI Key
JWIYLOHVJDJZOQ-KAOXEZKKSA-N
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
Names and Synonyms
- 4-Methylumbelliferyl Β-D-Xyloside Synonym
- 2H-1-Benzopyran-2-one, 4-methyl-7-(β-D-xylopyranosyloxy)- Synonym
- Coumarin, 4-methyl-7-(β-D-xylopyranosyloxy)- Synonym
- 4-Methyl-7-(β-D-xylopyranosyloxy)-2H-1-benzopyran-2-one Synonym
- 4-Methylumbelliferyl β-D-xyloside Synonym
- 4-Methylumbelliferyl β-D-xylopyranoside Synonym
- 4-Methylumbelliferone-β-D-xyloside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.29 g/mol | CAS Common Chemistry |
| 308.286 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 |
| 109.36 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | -0.08078000000000046 | RDKit |
| -0.0808 | RDKit | |
| Molar Refractivity | 75.60940000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 308.089602852 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
Convert
Quick conversion
MW = 308.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O7.
