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

• ChemBase ID: 219632
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)(C)C
• InChI: InChI=1S/C21H27NO6/c1-12-8-17(25)27-19-13-6-7-21(4,5)28-14(13)9-15(18(12)19)26-10-16(24)22-20(2,3)11-23/h8-9,23H,6-7,10-11H2,1-5H3,(H,22,24)
• InChIKey: YDXLZLQNMQZBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275542
• PubChem CID: 16409526

CALCULATED PROPERTIES

• Acid pKa: 13.033024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8507869
• LogD (pH = 7.4): 1.8507861
• Log P: 1.850787
• Molar Refractivity: 103.8774 cm^3
• Polarizability: 40.216396 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds