(2R,4S)-2-methylpentane-1,2,4-triol

• ChemBase ID: 1650
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: C[C@H](O)CC(C)(O)CO
• Canonical SMILES: OCC(C[C@@H](O)C)(O)C
• InChI: InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m0/s1
• InChIKey: OMXLSJPESIOAGG-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2-methylpentane-1,2,4-triol
• IUPAC Traditional name: @2-methylpentane-1,2,4-triol
• Synonyms: 2-Methylpentane-1,2,4-Triol

Database IDs

• PubChem SID: 160965107; 46508050
• PubChem CID: 4369603

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977442
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0819026
• LogD (pH = 7.4): -1.0819027
• Log P: -1.0819026
• Molar Refractivity: 34.4385 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.94
• LOG S: 0.52
• Solubility (Water): 4.40e+02 g/l

DETAILS

DrugBank - DB01881

Drug information: experimental