Ethyl β-D-glucuronide

C₈H₁₄O₇CAS 17685-04-0222.19 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₈H₁₄O₇
Molar mass: 222.19 g/mol
Exact mass: 222.0740 Da
logP: -2.08Crippen estimate
Polar surface area: 116.5 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 3
Stereocentres: R, S, S, S, Rin SMILES atom order

Identifiers

CAS number

17685-04-0

SMILES

CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

β-D-Glucopyranosiduronic acid, ethyl
Glucopyranosiduronic acid, ethyl, β-D-
Ethyl β-D-glucopyranosiduronic acid
Ethyl β-D-glucosiduronic acid
BA 2829

Work with Ethyl β-D-glucuronide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

P-Nitrophenyl β-D-glucuronide10344-94-243 % similar cis-Epoxysuccinate16533-72-542 % similar Polyepoxysuccinic acid51274-37-442 % similar 4-Methylumbelliferyl β-D-glucuronide6160-80-139 % similar (S)-2-Hydroxybutyric acid3347-90-836 % similar Levoglucosan498-07-736 % similar 2-Bromobutyric acid80-58-035 % similar Ascorbyl glucoside129499-78-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,6,9-Trioxaundecanedioic acid13887-98-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook