5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 184014
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C22H21NO6S/c1-13(24)23-16(8-9-30-2)22(27)28-15-10-17(25)21-18(26)12-19(29-20(21)11-15)14-6-4-3-5-7-14/h3-7,10-12,16,25H,8-9H2,1-2H3,(H,23,24)
• InChIKey: BYTHTJZZSJQPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164239924
• PubChem CID: 5900928

CALCULATED PROPERTIES

• Acid pKa: 8.118891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0349555
• LogD (pH = 7.4): 2.9607499
• Log P: 3.0359902
• Molar Refractivity: 114.4706 cm^3
• Polarizability: 43.808556 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds