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

• ChemBase ID: 218241
• Molecular Formular: C25H23NO7S
• Molecular Mass: 481.51762
• Monoisotopic Mass: 481.11952308
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c3c(c(co3)c3ccccc3)c(cc2oc1=O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C25H23NO7S/c1-13-8-20-23(24-22(13)17(10-32-24)15-6-4-3-5-7-15)14(2)16(25(29)33-20)9-21(28)26-18-11-34(30,31)12-19(18)27/h3-8,10,18-19,27H,9,11-12H2,1-2H3,(H,26,28)
• InChIKey: JIJLVQHEGYTCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274151
• PubChem CID: 16408216

CALCULATED PROPERTIES

• Acid pKa: 12.876898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4289241
• LogD (pH = 7.4): 1.4289229
• Log P: 1.4289242
• Molar Refractivity: 123.426 cm^3
• Polarizability: 50.956615 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds