methyl 2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

• ChemBase ID: 224596
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)OC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H25NO7/c1-25(2)10-9-16-18(33-25)12-19(31-14-20(27)26-13-22(29)30-3)23-17(11-21(28)32-24(16)23)15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,26,27)
• InChIKey: OWJUFVHYSGMVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

Database IDs

• PubChem SID: 164280506
• PubChem CID: 52905122

CALCULATED PROPERTIES

• Acid pKa: 11.808748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6014185
• LogD (pH = 7.4): 2.6014037
• Log P: 2.6014187
• Molar Refractivity: 128.6525 cm^3
• Polarizability: 46.262863 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds