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

• ChemBase ID: 219085
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)C(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C22H25NO6S/c1-11-8-17-20(21-19(11)12(2)14(4)28-21)13(3)16(22(25)29-17)9-18(24)23(5)15-6-7-30(26,27)10-15/h8,15H,6-7,9-10H2,1-5H3
• InChIKey: WDQMALAQNAYLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274995
• PubChem CID: 16409003

CALCULATED PROPERTIES

• Acid pKa: 14.62655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4086521
• LogD (pH = 7.4): 1.4086522
• Log P: 1.4086522
• Molar Refractivity: 112.6939 cm^3
• Polarizability: 44.77927 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds