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

• ChemBase ID: 213922
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2cc(c(cc2)OC)OC)OC(CC1)(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(C)c(=O)o2
• InChI: InChI=1S/C28H33NO7/c1-16-17(2)27(31)35-26-19-9-11-28(3,4)36-21(19)14-23(25(16)26)34-15-24(30)29-12-10-18-7-8-20(32-5)22(13-18)33-6/h7-8,13-14H,9-12,15H2,1-6H3,(H,29,30)
• InChIKey: HZJPGCCXJYVYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269832
• PubChem CID: 4869146

CALCULATED PROPERTIES

• Acid pKa: 14.730126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9370797
• LogD (pH = 7.4): 3.9370797
• Log P: 3.9370797
• Molar Refractivity: 135.1792 cm^3
• Polarizability: 52.361927 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds