potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

• ChemBase ID: 200395
• Molecular Formular: C10H9KO4
• Molecular Mass: 232.27436
• Monoisotopic Mass: 232.01379045
• SMILES: [C@@H]1(O[C@H]1c1ccc(cc1)OC)C(=O)[O-].[K+]
• Canonical SMILES: COc1ccc(cc1)[C@@H]1O[C@@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C10H10O4.K/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1/t8-,9-;/m0./s1
• InChIKey: DIDPCMPMOKVSDK-OZZZDHQUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
• IUPAC Traditional name: potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

Database IDs

• PubChem SID: 164256305
• PubChem CID: 23702120

CALCULATED PROPERTIES

• Acid pKa: 3.4158025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80292237
• LogD (pH = 7.4): -2.129334
• Log P: 1.269533
• Molar Refractivity: 58.4565 cm^3
• Polarizability: 18.780855 Å^3
• Polar Surface Area: 61.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+
• Classification: Derivatives & analogs of Natural Compounds