methyl 3-(2H-1,3-benzodioxol-5-yl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}propanoate

• ChemBase ID: 227404
• Molecular Formular: C23H20O7S
• Molecular Mass: 440.4657
• Monoisotopic Mass: 440.09297398
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(c1cc2c(OCO2)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20O7S/c1-27-21(25)11-17(14-7-8-19-20(9-14)29-13-28-19)23-22(26)18(24)10-15(30-23)12-31-16-5-3-2-4-6-16/h2-10,17,26H,11-13H2,1H3
• InChIKey: JQEUIBOVVXOKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2H-1,3-benzodioxol-5-yl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}propanoate
• IUPAC Traditional name: methyl 3-(2H-1,3-benzodioxol-5-yl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}propanoate

Database IDs

• PubChem SID: 164283314
• PubChem CID: 71754533

CALCULATED PROPERTIES

• Acid pKa: 8.920964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4765341
• LogD (pH = 7.4): 3.4638097
• Log P: 3.4766989
• Molar Refractivity: 117.7366 cm^3
• Polarizability: 44.82083 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds