methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

• ChemBase ID: 799687
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O1C(O[C@H](C1)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m1/s1
• InChIKey: DOWWCCDWPKGNGX-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• IUPAC Traditional name: methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• Synonyms: (R)-methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

Database IDs

• CAS Number: 52373-72-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32957917
• LogD (pH = 7.4): 0.32957917
• Log P: 0.32957917
• Molar Refractivity: 37.3596 cm^3
• Polarizability: 15.146889 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%