(2S,3S,4S,5R,6R)-6-(2H5)ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 168584
• Molecular Formular: C8H14O7
• Molecular Mass: 222.19256
• Monoisotopic Mass: 222.07395279
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)O)OCC)O)O)O
• Canonical SMILES: CCO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• 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
• InChIKey: IWJBVMJWSPZNJH-UQGZVRACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-6-(^2H₅)ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,4S,5R,6R)-6-(^2H₅)ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• Synonyms: 6-Ethoxy-d5-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid; Ethyl-d5 β-D-glucuronide

Database IDs

• PubChem SID: 162262716
• PubChem CID: 71316593

CALCULATED PROPERTIES

• Acid pKa: 3.452545
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.649578
• LogD (pH = 7.4): -5.0013595
• Log P: -1.6123302
• Molar Refractivity: 45.2906 cm^3
• Polarizability: 18.844816 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 145-147°C

Safety Information

• Storage Condition: -20°C Freezer