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

• ChemBase ID: 214301
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C20H25NO4/c1-11(2)21-18(22)9-15-12(3)14-8-13-6-7-20(4,5)25-16(13)10-17(14)24-19(15)23/h8,10-11H,6-7,9H2,1-5H3,(H,21,22)
• InChIKey: LUSFESSXIPNQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270211
• PubChem CID: 4869800

CALCULATED PROPERTIES

• Acid pKa: 14.674798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8166857
• LogD (pH = 7.4): 2.8166857
• Log P: 2.8166857
• Molar Refractivity: 95.7712 cm^3
• Polarizability: 37.0364 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds