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

• ChemBase ID: 224658
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-12-9-18(25)28-20-13-5-7-21(2,3)29-14(13)10-15(19(12)20)27-11-16(23)22-8-6-17(24)26-4/h9-10H,5-8,11H2,1-4H3,(H,22,23)
• InChIKey: ZLEWBUQSLHAOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280568
• PubChem CID: 52905181

CALCULATED PROPERTIES

• Acid pKa: 14.651724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7046274
• LogD (pH = 7.4): 1.7046274
• Log P: 1.7046274
• Molar Refractivity: 104.0812 cm^3
• Polarizability: 40.40236 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