ethyl (3S)-3-[4-(benzyloxy)phenyl]-3-hydroxypropanoate

• ChemBase ID: 266811
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: C(C(=O)OCC)[C@@H](c1ccc(OCc2ccccc2)cc1)O
• Canonical SMILES: CCOC(=O)C[C@@H](c1ccc(cc1)OCc1ccccc1)O
• InChI: InChI=1S/C18H20O4/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-/m0/s1
• InChIKey: JLOHCJGAMMDPLV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-3-[4-(benzyloxy)phenyl]-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (3S)-3-[4-(benzyloxy)phenyl]-3-hydroxypropanoate
• Synonyms: ethyl (3S)-3-[4-(benzyloxy)phenyl]-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD16817397
• PubChem SID: 164322721
• PubChem CID: 50987991

CALCULATED PROPERTIES

• Acid pKa: 14.222096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.050163
• LogD (pH = 7.4): 3.050163
• Log P: 3.050163
• Molar Refractivity: 83.9216 cm^3
• Polarizability: 33.01982 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%