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

• ChemBase ID: 228150
• Molecular Formular: C22H20O6S
• Molecular Mass: 412.4556
• Monoisotopic Mass: 412.09805936
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C22H20O6S/c1-27-20(25)12-18(14-7-9-15(23)10-8-14)22-21(26)19(24)11-16(28-22)13-29-17-5-3-2-4-6-17/h2-11,18,23,26H,12-13H2,1H3
• InChIKey: UANKLZPKJDEFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284060
• PubChem CID: 71755267

CALCULATED PROPERTIES

• Acid pKa: 8.939877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5497427
• LogD (pH = 7.4): 3.5375025
• Log P: 3.5499
• Molar Refractivity: 113.9506 cm^3
• Polarizability: 42.938442 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds