2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 218220
• Molecular Formular: C17H19NO7S
• Molecular Mass: 381.40026
• Monoisotopic Mass: 381.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO7S/c1-9-10(2)17(21)25-15-5-11(3-4-12(9)15)24-6-16(20)18-13-7-26(22,23)8-14(13)19/h3-5,13-14,19H,6-8H2,1-2H3,(H,18,20)
• InChIKey: IIIFOWJXSLCDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

Database IDs

• PubChem SID: 164274130
• PubChem CID: 16408196

CALCULATED PROPERTIES

• Acid pKa: 12.04534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.694861
• LogD (pH = 7.4): -0.6948696
• Log P: -0.6948609
• Molar Refractivity: 90.6889 cm^3
• Polarizability: 36.524494 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds