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

• ChemBase ID: 219360
• Molecular Formular: C22H25NO7S
• Molecular Mass: 447.5014
• Monoisotopic Mass: 447.13517315
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)COc1c2c(oc(=O)c(c2C)C)c2c(c1)OC(CC2)(C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H25NO7S/c1-12-13(2)21(25)29-20-15-5-7-22(3,4)30-16(15)9-17(19(12)20)28-10-18(24)23-14-6-8-31(26,27)11-14/h6,8-9,14H,5,7,10-11H2,1-4H3,(H,23,24)
• InChIKey: GAVQTVQQDRPEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275270
• PubChem CID: 16409267

CALCULATED PROPERTIES

• Acid pKa: 12.501682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3355361
• LogD (pH = 7.4): 1.3355331
• Log P: 1.3355362
• Molar Refractivity: 113.3463 cm^3
• Polarizability: 44.685066 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds