(3R)-3,5-dihydroxy-3-methylpentanoate

• ChemBase ID: 3189
• Molecular Formular: C6H11O4-
• Molecular Mass: 147.14914
• Monoisotopic Mass: 147.06573383
• SMILES: CC(O)(CCO)CC(=O)[O-]
• Canonical SMILES: OCCC(CC(=O)[O-])(O)C
• InChI: InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
• InChIKey: KJTLQQUUPVSXIM-ZCFIWIBFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,5-dihydroxy-3-methylpentanoate
• IUPAC Traditional name: MVA
• Synonyms: (R)-Mevalonate

Database IDs

• CAS Number: 150-97-0
• PubChem SID: 46508035; 160966633
• PubChem CID: 5288798

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.384681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2391148
• LogD (pH = 7.4): -3.993144
• Log P: -1.0933796
• Molar Refractivity: 45.3485 cm^3
• Polarizability: 13.548565 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.62
• LOG S: 0.48
• Solubility (Water): 4.98e+02 g/l

DETAILS

DrugBank - DB03518

Drug information: experimental