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

• ChemBase ID: 218299
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C)O
• InChI: InChI=1S/C21H27NO7/c1-12-7-18(26)28-20-14-5-6-21(2,3)29-15(14)8-16(19(12)20)27-11-17(25)22(4)9-13(24)10-23/h7-8,13,23-24H,5-6,9-11H2,1-4H3
• InChIKey: MRRXKKODIRZOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274209
• PubChem CID: 16408271

CALCULATED PROPERTIES

• Acid pKa: 13.981916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.74697644
• LogD (pH = 7.4): 0.7469763
• Log P: 0.74697644
• Molar Refractivity: 105.6796 cm^3
• Polarizability: 40.872974 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds