methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 227928
• Molecular Formular: C23H22O6S
• Molecular Mass: 426.48218
• Monoisotopic Mass: 426.11370942
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(CC(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H22O6S/c1-27-16-10-8-15(9-11-16)19(13-21(25)28-2)23-22(26)20(24)12-17(29-23)14-30-18-6-4-3-5-7-18/h3-12,19,26H,13-14H2,1-2H3
• InChIKey: JBYWITBQUNXHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}-3-(4-methoxyphenyl)propanoate

Database IDs

• PubChem SID: 164283838
• PubChem CID: 71755048

CALCULATED PROPERTIES

• Acid pKa: 9.117835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6956894
• LogD (pH = 7.4): 3.6875587
• Log P: 3.695794
• Molar Refractivity: 118.4329 cm^3
• Polarizability: 44.846928 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds