2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 218854
• Molecular Formular: C16H17NO7S
• Molecular Mass: 367.37368
• Monoisotopic Mass: 367.07257289
• SMILES: S1(=O)(=O)CC(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H17NO7S/c1-8-10-2-3-12(18)14(20)15(10)24-16(21)11(8)6-13(19)17-9-4-5-25(22,23)7-9/h2-3,9,18,20H,4-7H2,1H3,(H,17,19)
• InChIKey: RSIHHODLQFZVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

Database IDs

• PubChem SID: 164274764
• PubChem CID: 16408798

CALCULATED PROPERTIES

• Molar Refractivity: 87.6858 cm^3
• Polarizability: 34.62311 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.976767
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.15911838
• LogD (pH = 7.4): -0.2589704
• Log P: -0.15768197

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds