4-(1-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-methoxy-3-oxopropyl)benzoic acid

• ChemBase ID: 227593
• Molecular Formular: C23H20O7S
• Molecular Mass: 440.4657
• Monoisotopic Mass: 440.09297398
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(CC(=O)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H20O7S/c1-29-20(25)12-18(14-7-9-15(10-8-14)23(27)28)22-21(26)19(24)11-16(30-22)13-31-17-5-3-2-4-6-17/h2-11,18,26H,12-13H2,1H3,(H,27,28)
• InChIKey: AASJSLHZQSWREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-methoxy-3-oxopropyl)benzoic acid
• IUPAC Traditional name: 4-(1-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}-3-methoxy-3-oxopropyl)benzoic acid

Database IDs

• PubChem SID: 164283503
• PubChem CID: 71754720

CALCULATED PROPERTIES

• Acid pKa: 4.0663366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.065042
• LogD (pH = 7.4): 0.38308263
• Log P: 3.5110483
• Molar Refractivity: 119.2259 cm^3
• Polarizability: 44.684376 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds