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

• ChemBase ID: 218357
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(O)CO)OC(CC1)(C)C
• Canonical SMILES: OCC(CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)O
• InChI: InChI=1S/C21H27NO7/c1-11-12(2)20(26)28-19-14-5-6-21(3,4)29-15(14)7-16(18(11)19)27-10-17(25)22-8-13(24)9-23/h7,13,23-24H,5-6,8-10H2,1-4H3,(H,22,25)
• InChIKey: SZRPKPNJHCWRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274267
• PubChem CID: 16408326

CALCULATED PROPERTIES

• Acid pKa: 13.563555
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.91885084
• LogD (pH = 7.4): 0.9188506
• Log P: 0.91885084
• Molar Refractivity: 105.14 cm^3
• Polarizability: 40.872723 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds