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

• ChemBase ID: 219867
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1ccc(cc1)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1ccc(cc1)O)c(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-15-19(13-22(29)27-12-10-16-5-7-17(28)8-6-16)25(30)32-24-18-9-11-26(2,3)33-20(18)14-21(31-4)23(15)24/h5-8,14,28H,9-13H2,1-4H3,(H,27,29)
• InChIKey: YVACXOYDCIIABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275777
• PubChem CID: 17571744

CALCULATED PROPERTIES

• Acid pKa: 9.504584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5951576
• LogD (pH = 7.4): 3.59182
• Log P: 3.5952003
• Molar Refractivity: 124.4155 cm^3
• Polarizability: 47.92163 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds