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Molecule
4-Methylumbelliferyl Α-D-Glucopyranoside
CAS: 17833-43-1 · C16H18O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17833-43-1
- Molecular Formula
- C16H18O8
- Molecular Mass
- 338.31 g/mol
Identifiers
CAS Registry Number
17833-43-1
SMILES
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI Key
YUDPTGPSBJVHCN-JZYAIQKZSA-N
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
Names and Synonyms
- 4-Methylumbelliferyl Α-D-Glucopyranoside Synonym
- 2H-1-Benzopyran-2-one, 7-(α-D-glucopyranosyloxy)-4-methyl- Synonym
- Coumarin, 7-(α-D-glucopyranosyloxy)-4-methyl- Synonym
- 7-(α-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methylumbelliferyl α-D-glucoside Synonym
- 4-Methylumbelliferyl α-D-glucopyranoside Synonym
- 4-Methylumbelliferyl α-D-glucose Synonym
- 4′-Methylumbelliferyl α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.31 g/mol | CAS Common Chemistry |
| 338.312 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-JZYAIQKZSA-N | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl α-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 |
| 125.68 Ų | chempirical lib | |
| LogP | -0.7198800000000007 | RDKit |
| -0.7199 | RDKit | |
| Molar Refractivity | 81.61620000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 338.10016753599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 338.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O8.
