(4R)-4-hydroxy-4-methyloxan-2-one

• ChemBase ID: 313100
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1COC(=O)C[C@]1(C)O
• Canonical SMILES: O=C1OCC[C@@](C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1
• InChIKey: JYVXNLLUYHCIIH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-hydroxy-4-methyloxan-2-one
• IUPAC Traditional name: (4R)-4-hydroxy-4-methyloxan-2-one
• Synonyms: S4412; DL-Mevalonic acid lactone

Database IDs

• CAS Number: 674-26-0

CALCULATED PROPERTIES

• Acid pKa: 14.71489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42890844
• LogD (pH = 7.4): -0.42890847
• Log P: -0.42890844
• Molar Refractivity: 31.0192 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: lactone