2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 220401
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1c(C(C)C)cccc1C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1c(C)cccc1C(C)C)c(=O)o2
• InChI: InChI=1S/C28H33NO5/c1-15(2)18-10-8-9-16(3)25(18)29-23(30)13-20-17(4)24-22(32-7)14-21-19(26(24)33-27(20)31)11-12-28(5,6)34-21/h8-10,14-15H,11-13H2,1-7H3,(H,29,30)
• InChIKey: ONZWNPNTGCPXFP-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-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-(2-isopropyl-6-methylphenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276311
• PubChem CID: 17572213

CALCULATED PROPERTIES

• Acid pKa: 10.871266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6616287
• LogD (pH = 7.4): 5.661484
• Log P: 5.66163
• Molar Refractivity: 133.8574 cm^3
• Polarizability: 50.82201 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds