[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 291196
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: O=C(OC[C@H]1OC(C)(C)OC1)CCc1ccc(O)cc1
• Canonical SMILES: O=C(OC[C@@H]1COC(O1)(C)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C15H20O5/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,13,16H,5,8-10H2,1-2H3/t13-/m1/s1
• InChIKey: TWMFOGUTFPLVQZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate
• Synonyms: (S)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 144256-11-1
• MDL Number: MFCD11045071
• PubChem SID: 180676727
• PubChem CID: 10989611

CALCULATED PROPERTIES

• Acid pKa: 9.505236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2798364
• LogD (pH = 7.4): 2.2765038
• Log P: 2.279879
• Molar Refractivity: 73.1784 cm^3
• Polarizability: 28.958317 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%