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

• ChemBase ID: 224699
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7/c1-5-6-7-14-10-19(26)30-22-15-8-9-23(2,3)31-16(15)11-17(21(14)22)29-13-18(25)24-12-20(27)28-4/h10-11H,5-9,12-13H2,1-4H3,(H,24,25)
• InChIKey: KAHKMZGXULULEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280609
• PubChem CID: 52905218

CALCULATED PROPERTIES

• Acid pKa: 11.844422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8013206
• LogD (pH = 7.4): 2.801307
• Log P: 2.8013208
• Molar Refractivity: 113.1848 cm^3
• Polarizability: 44.064796 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds