N-(2-methylpropyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214105
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C21H27NO4/c1-12(2)11-22-19(23)9-16-13(3)15-8-14-6-7-21(4,5)26-17(14)10-18(15)25-20(16)24/h8,10,12H,6-7,9,11H2,1-5H3,(H,22,23)
• InChIKey: DMEWGXIOKDOUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270015
• PubChem CID: 4869459

CALCULATED PROPERTIES

• Acid pKa: 14.747046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2876058
• LogD (pH = 7.4): 3.2876058
• Log P: 3.2876058
• Molar Refractivity: 100.348 cm^3
• Polarizability: 38.875664 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds