methyl (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 168585
• Molecular Formular: C9H16O7
• Molecular Mass: 236.21914
• Monoisotopic Mass: 236.08960285
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)OCC)O)O)O
• Canonical SMILES: CCO[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H16O7/c1-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14-2/h4-7,9-12H,3H2,1-2H3/t4-,5-,6+,7-,9+/m0/s1
• InChIKey: BVMRJNOXPXDKQV-KPRJIFDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 6-Ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid Methyl Ester; Ethyl β-D-Glucuronide Methyl Ester

Database IDs

• PubChem SID: 162262717
• PubChem CID: 71316594

CALCULATED PROPERTIES

• Acid pKa: 12.175774
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4664363
• LogD (pH = 7.4): -1.4664434
• Log P: -1.4664361
• Molar Refractivity: 50.0597 cm^3
• Polarizability: 20.870146 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid