sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate

• ChemBase ID: 170618
• Molecular Formular: C13H23NaO5
• Molecular Mass: 282.30849
• Monoisotopic Mass: 282.14431812
• SMILES: C(C[C@H](C(=O)OCCCCCCCC)O)C(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCOC(=O)[C@@H](CCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C13H24O5.Na/c1-2-3-4-5-6-7-10-18-13(17)11(14)8-9-12(15)16;/h11,14H,2-10H2,1H3,(H,15,16);/q;+1/p-1/t11-;/m1./s1
• InChIKey: UZUHAPHNUWGBFM-RFVHGSKJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• IUPAC Traditional name: sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• Synonyms: (2R)-2-Hydroxypentanedioic Acid Octyl Ester Sodium Salt; (R)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; (R)-α-Hydroxyglutaric Acid Octyl Ester Sodium Salt; D-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; Octyl D-2-Hydroxyglutarate Sodium Salt; Octyl-D-2-HG Sodium; (2R)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt

Database IDs

• PubChem SID: 164226528
• PubChem CID: 71749053

CALCULATED PROPERTIES

• Acid pKa: 4.104469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0136086
• LogD (pH = 7.4): -0.6730393
• Log P: 2.4230876
• Molar Refractivity: 77.514 cm^3
• Polarizability: 26.518284 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 178-180°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H942595

The octyl ester derivative of (2R)-2-Hydroxyglutaric Acid (H942565), the potential inhibitor of glutamate carboxypeptidase.