N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214371
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-10-22(28)32-24-16-6-7-25(2,3)33-18(16)12-20(23(14)24)31-13-21(27)26-15-4-5-17-19(11-15)30-9-8-29-17/h4-5,10-12H,6-9,13H2,1-3H3,(H,26,27)
• InChIKey: RNLYAHBTHNZRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270281
• PubChem CID: 4869901

CALCULATED PROPERTIES

• Acid pKa: 12.604878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3744383
• LogD (pH = 7.4): 3.3744357
• Log P: 3.3744383
• Molar Refractivity: 121.0439 cm^3
• Polarizability: 46.12358 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds