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

• ChemBase ID: 219800
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CCc1ccccc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(CCc1ccccc1)C)c(=O)o2
• InChI: InChI=1S/C28H33NO5/c1-17(11-12-19-9-7-6-8-10-19)29-24(30)15-21-18(2)25-23(32-5)16-22-20(26(25)33-27(21)31)13-14-28(3,4)34-22/h6-10,16-17H,11-15H2,1-5H3,(H,29,30)
• InChIKey: JINLMEVCVOBHBR-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-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164275710
• PubChem CID: 17571687

CALCULATED PROPERTIES

• Acid pKa: 14.643536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.759909
• LogD (pH = 7.4): 4.759909
• Log P: 4.7599096
• Molar Refractivity: 131.4544 cm^3
• Polarizability: 50.98753 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds