N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-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: 219330
• Molecular Formular: C22H27NO8S
• Molecular Mass: 465.51668
• Monoisotopic Mass: 465.14573783
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1c2c(oc(=O)c(c2C)C)c2c(c1)OC(CC2)(C)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H27NO8S/c1-11-12(2)21(26)30-20-13-5-6-22(3,4)31-16(13)7-17(19(11)20)29-8-18(25)23-14-9-32(27,28)10-15(14)24/h7,14-15,24H,5-6,8-10H2,1-4H3,(H,23,25)
• InChIKey: QDOIFKYYMQIJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-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-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-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: 164275240
• PubChem CID: 16409237

CALCULATED PROPERTIES

• Acid pKa: 12.287295
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.32907668
• LogD (pH = 7.4): 0.32907173
• Log P: 0.32907674
• Molar Refractivity: 114.1197 cm^3
• Polarizability: 45.59911 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds