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

• ChemBase ID: 214630
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO5/c1-13-10-19(25)27-21-15-8-9-22(2,3)28-16(15)11-17(20(13)21)26-12-18(24)23-14-6-4-5-7-14/h10-11,14H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: WHIGBFQMDLGDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270540
• PubChem CID: 4967960

CALCULATED PROPERTIES

• Acid pKa: 14.7226715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1984391
• LogD (pH = 7.4): 3.1984391
• Log P: 3.1984391
• Molar Refractivity: 104.9413 cm^3
• Polarizability: 40.685024 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds