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Molecule
Ethyl Β-D-Glucuronide
CAS: 17685-04-0 · C8H14O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17685-04-0
- Molecular Formula
- C8H14O7
- Molecular Mass
- 222.19 g/mol
Identifiers
CAS Registry Number
17685-04-0
SMILES
CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
IWJBVMJWSPZNJH-UQGZVRACSA-N
InChI
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
Names and Synonyms
- Ethyl Β-D-Glucuronide Synonym
- β-D-Glucopyranosiduronic acid, ethyl Synonym
- Glucopyranosiduronic acid, ethyl, β-D- Synonym
- Ethyl β-D-glucopyranosiduronic acid Synonym
- Ethyl β-D-glucosiduronic acid Synonym
- BA 2829 Synonym
- Ethyl β-D-glucuronide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=IWJBVMJWSPZNJH-UQGZVRACSA-N | CAS Common Chemistry |
| Molecular Mass | 222.19 g/mol | CAS Common Chemistry |
| 222.19300000000004 g/mol | RDKit | |
| 222.193 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OCC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1 | CAS Common Chemistry |
| Name | Ethyl β-D-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| 116.45 Ų | RDKit | |
| LogP | -2.084899999999999 | RDKit |
| -2.0849 | RDKit | |
| Molar Refractivity | 45.94320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 222.073952788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 222.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O7.
