2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 218730
• Molecular Formular: C21H25NO7S
• Molecular Mass: 435.4907
• Monoisotopic Mass: 435.13517315
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C21H25NO7S/c1-11(2)8-28-17-5-12(3)6-18-20(17)13(4)14(21(25)29-18)7-19(24)22-15-9-30(26,27)10-16(15)23/h5-6,15-16,23H,1,7-10H2,2-4H3,(H,22,24)
• InChIKey: QWFWKYDIYVBCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

Database IDs

• PubChem SID: 164274640
• PubChem CID: 16408681

CALCULATED PROPERTIES

• Acid pKa: 12.786354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.43951514
• LogD (pH = 7.4): 0.4395136
• Log P: 0.4395152
• Molar Refractivity: 109.3566 cm^3
• Polarizability: 43.51503 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds