N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 218211
• Molecular Formular: C20H21NO7S
• Molecular Mass: 419.44824
• Monoisotopic Mass: 419.10387302
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c3occ(c3c(cc2oc1=O)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C20H21NO7S/c1-9-4-15-18(19-17(9)10(2)6-27-19)11(3)12(20(24)28-15)5-16(23)21-13-7-29(25,26)8-14(13)22/h4,6,13-14,22H,5,7-8H2,1-3H3,(H,21,23)
• InChIKey: XSJXGRHACUAVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274121
• PubChem CID: 16408189

CALCULATED PROPERTIES

• Acid pKa: 12.826413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2951201
• LogD (pH = 7.4): 0.29511872
• Log P: 0.29512018
• Molar Refractivity: 103.331 cm^3
• Polarizability: 41.83966 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds