4,8,8-trimethyl-5-[2-(morpholin-4-yl)-2-oxoethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 224682
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO6/c1-13-10-18(24)27-20-14-4-5-21(2,3)28-15(14)11-16(19(13)20)26-12-17(23)22-6-8-25-9-7-22/h10-11H,4-9,12H2,1-3H3
• InChIKey: UTCDCXNTTAPJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-5-[2-(morpholin-4-yl)-2-oxoethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 4,8,8-trimethyl-5-[2-(morpholin-4-yl)-2-oxoethoxy]-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164280592
• PubChem CID: 52905197

CALCULATED PROPERTIES

• Acid pKa: 16.543053
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.848913
• LogD (pH = 7.4): 1.848913
• Log P: 1.848913
• Molar Refractivity: 102.4993 cm^3
• Polarizability: 39.569313 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds