N-(2H-1,3-benzodioxol-5-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214143
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23NO6/c1-13-16-8-14-6-7-24(2,3)31-19(14)11-20(16)30-23(27)17(13)10-22(26)25-15-4-5-18-21(9-15)29-12-28-18/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,25,26)
• InChIKey: ARJPKOJVCKOAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270053
• PubChem CID: 4869528

CALCULATED PROPERTIES

• Acid pKa: 10.95536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.684103
• LogD (pH = 7.4): 3.6839838
• Log P: 3.6841047
• Molar Refractivity: 113.9291 cm^3
• Polarizability: 43.580803 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds