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

• ChemBase ID: 219584
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-16-19(14-22(28)27-13-11-17-8-6-5-7-9-17)25(29)31-24-18-10-12-26(2,3)32-20(18)15-21(30-4)23(16)24/h5-9,15H,10-14H2,1-4H3,(H,27,28)
• InChIKey: SNNIHOVNRFSSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275494
• PubChem CID: 16409484

CALCULATED PROPERTIES

• Acid pKa: 14.660936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8987658
• LogD (pH = 7.4): 3.8987658
• Log P: 3.8987658
• Molar Refractivity: 122.4346 cm^3
• Polarizability: 47.305813 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds