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

• ChemBase ID: 217773
• Molecular Formular: C22H27NO7S
• Molecular Mass: 449.51728
• Monoisotopic Mass: 449.15082321
• SMILES: S1(=O)(=O)CC(N(C(=O)COc2c3c(c4c(OC(CC4)(C)C)c2)oc(=O)cc3C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO7S/c1-13-9-19(25)29-21-15-5-7-22(2,3)30-16(15)10-17(20(13)21)28-11-18(24)23(4)14-6-8-31(26,27)12-14/h9-10,14H,5-8,11-12H2,1-4H3
• InChIKey: ZHZIDZPMMVHINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273683
• PubChem CID: 16407769

CALCULATED PROPERTIES

• Acid pKa: 16.573574
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.847497
• LogD (pH = 7.4): 0.847497
• Log P: 0.847497
• Molar Refractivity: 113.9758 cm^3
• Polarizability: 44.933323 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