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

• ChemBase ID: 226807
• Molecular Formular: C21H25NO7S
• Molecular Mass: 435.4907
• Monoisotopic Mass: 435.13517315
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c3c(c4c(OC(CC4)(C)C)c2)oc(=O)cc3C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7S/c1-12-8-18(24)28-20-14-4-6-21(2,3)29-15(14)9-16(19(12)20)27-10-17(23)22-13-5-7-30(25,26)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)
• InChIKey: VMSZULJGGDPUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282717
• PubChem CID: 71753958

CALCULATED PROPERTIES

• Acid pKa: 13.385502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6238209
• LogD (pH = 7.4): 0.62382054
• Log P: 0.6238209
• Molar Refractivity: 109.0791 cm^3
• Polarizability: 43.103794 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