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

• ChemBase ID: 220060
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCOC(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCOC(C)C)c(=O)o2
• InChI: InChI=1S/C24H33NO6/c1-14(2)29-11-7-10-25-20(26)12-17-15(3)21-19(28-6)13-18-16(22(21)30-23(17)27)8-9-24(4,5)31-18/h13-14H,7-12H2,1-6H3,(H,25,26)
• InChIKey: ZORCYSSOIFKFQG-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275970
• PubChem CID: 17571916

CALCULATED PROPERTIES

• Acid pKa: 14.667154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6719985
• LogD (pH = 7.4): 2.6719985
• Log P: 2.6719985
• Molar Refractivity: 118.1433 cm^3
• Polarizability: 45.792946 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds