methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 228017
• Molecular Formular: C24H24O6S
• Molecular Mass: 440.50876
• Monoisotopic Mass: 440.12935949
• SMILES: c1(c(c(=O)cc(o1)CSc1c(ccc(c1)C)C)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2cc(C)ccc2C)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C24H24O6S/c1-14-4-5-15(2)21(10-14)31-13-18-11-20(26)23(28)24(30-18)19(12-22(27)29-3)16-6-8-17(25)9-7-16/h4-11,19,25,28H,12-13H2,1-3H3
• InChIKey: UHJHLJMNANDWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164283927
• PubChem CID: 71755136

CALCULATED PROPERTIES

• Acid pKa: 8.951057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5765896
• LogD (pH = 7.4): 4.564657
• Log P: 4.5767426
• Molar Refractivity: 124.033 cm^3
• Polarizability: 46.462227 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