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

• ChemBase ID: 215515
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H25NO7/c1-4-12-9-18(26)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)25/h9-10H,4-8,11H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: NEMLWNBGUGPANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271425
• PubChem CID: 7097298

CALCULATED PROPERTIES

• Acid pKa: 3.5040965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.015566134
• LogD (pH = 7.4): -1.3708559
• Log P: 2.003302
• Molar Refractivity: 103.9131 cm^3
• Polarizability: 40.15926 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds