(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

• ChemBase ID: 4319
• Molecular Formular: C12H20O7
• Molecular Mass: 276.283
• Monoisotopic Mass: 276.12090298
• SMILES: C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O
• Canonical SMILES: C[C@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O)C)C)O
• InChI: InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
• InChIKey: CWLWBMWELZSMPG-IWSPIJDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid
• IUPAC Traditional name: (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid
• Synonyms: METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

Database IDs

• PubChem SID: 160967751; 46505033
• PubChem CID: 5494441

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9121923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4260213
• LogD (pH = 7.4): -3.0393252
• Log P: 0.16792426
• Molar Refractivity: 63.4079 cm^3
• Polarizability: 25.702223 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -1.42
• Solubility (Water): 1.05e+01 g/l

DETAILS

DrugBank - DB04773

Drug information: experimental