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

• ChemBase ID: 227532
• Molecular Formular: C25H22O6S
• Molecular Mass: 450.50358
• Monoisotopic Mass: 450.11370942
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(C1=Cc2c(OC1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C25H22O6S/c1-29-23(27)13-20(17-11-16-7-5-6-10-22(16)30-14-17)25-24(28)21(26)12-18(31-25)15-32-19-8-3-2-4-9-19/h2-12,20,28H,13-15H2,1H3
• InChIKey: AJSAADDHVVABEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283442
• PubChem CID: 71754661

CALCULATED PROPERTIES

• Acid pKa: 4.95109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.137937
• LogD (pH = 7.4): 1.7317233
• Log P: 3.786877
• Molar Refractivity: 126.5469 cm^3
• Polarizability: 47.631805 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds