N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 219719
• Molecular Formular: C23H29NO7S
• Molecular Mass: 463.54386
• Monoisotopic Mass: 463.16647327
• SMILES: S1(=O)(=O)CC(N(C(=O)COc2c3c(oc(=O)c(c3C)C)c3c(c2)OC(CC3)(C)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO7S/c1-13-14(2)22(26)30-21-16-6-8-23(3,4)31-17(16)10-18(20(13)21)29-11-19(25)24(5)15-7-9-32(27,28)12-15/h10,15H,6-9,11-12H2,1-5H3
• InChIKey: RCMLLVRBKDBLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275629
• PubChem CID: 16409612

CALCULATED PROPERTIES

• Acid pKa: 16.573574
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2430475
• LogD (pH = 7.4): 1.2430475
• Log P: 1.2430475
• Molar Refractivity: 118.3329 cm^3
• Polarizability: 46.763737 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds