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

• ChemBase ID: 127329
• Molecular Formular: C8H14O7
• Molecular Mass: 222.19256
• Monoisotopic Mass: 222.07395279
• SMILES: CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)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-XDUWNTRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: ethyl glucuronide
• Synonyms: Ethyl glucuronide

Database IDs

• CAS Number: 17685-04-0
• PubChem SID: 162221650
• PubChem CID: 10198376; 152226
• Chemspider ID: 134174
• Wikipedia Title: Ethyl_glucuronide

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

Pharmacology Properties

• Admin Routes: N/A
• Half Life: 2-3 hours approx