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Molecule
4-Methylumbelliferyl Β-D-Glucuronide
CAS: 6160-80-1 · C16H16O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6160-80-1
- Molecular Formula
- C16H16O9
- Molecular Mass
- 352.30 g/mol
Identifiers
CAS Registry Number
6160-80-1
SMILES
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI Key
ARQXEQLMMNGFDU-JHZZJYKESA-N
InChI
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
Names and Synonyms
- 4-Methylumbelliferyl Β-D-Glucuronide Synonym
- β-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl Synonym
- Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl, β-D- Synonym
- 4-Methyl-2-oxo-2H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- 4-Methylumbelliferone glucuronide Synonym
- 4-Methylumbelliferyl β-D-glucuronide Synonym
- 4-Methylumbelliferone β-D-glucuronide Synonym
- 4-Methylumbelliferyl glucuronide Synonym
- Hymecromon-7-O-4-β-D-glucuronide Synonym
- 4-Methylumbelliferyl-β-D-glucuronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.30 g/mol | CAS Common Chemistry |
| 352.295 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC=2C=CC3=C(OC(=O)C=C3C)C2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARQXEQLMMNGFDU-JHZZJYKESA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl β-D-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.66000000000003 Ų | RDKit |
| 146.66 Ų | RDKit | |
| 142.75 Ų | chempirical lib | |
| LogP | -0.6275800000000009 | RDKit |
| -0.6276 | RDKit | |
| Molar Refractivity | 82.16620000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 352.079432092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 352.30 g/mol. Edit any field — others recompute live.
