ethyl (2R,3S)-2-methyl-3-[4-(propan-2-yloxy)phenyl]oxirane-2-carboxylate

• ChemBase ID: 183268
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: [C@@]1(O[C@H]1c1ccc(OC(C)C)cc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@]1(C)O[C@H]1c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C15H20O4/c1-5-17-14(16)15(4)13(19-15)11-6-8-12(9-7-11)18-10(2)3/h6-10,13H,5H2,1-4H3/t13-,15+/m0/s1
• InChIKey: KEORSQVQKMAWTJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-2-methyl-3-[4-(propan-2-yloxy)phenyl]oxirane-2-carboxylate
• IUPAC Traditional name: ethyl (2R,3S)-3-(4-isopropoxyphenyl)-2-methyloxirane-2-carboxylate

Database IDs

• PubChem SID: 164239178
• PubChem CID: 7076042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9783838
• LogD (pH = 7.4): 2.9783838
• Log P: 2.9783838
• Molar Refractivity: 71.0178 cm^3
• Polarizability: 28.307192 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds