2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)pentanoic acid

• ChemBase ID: 219422
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(C(=O)O)CCC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7/c1-6-7-15(21(26)27)24-18(25)10-14-12(2)19-17(29-5)11-16-13(20(19)30-22(14)28)8-9-23(3,4)31-16/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: ZJAXMVXLOPUOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275332
• PubChem CID: 16409325

CALCULATED PROPERTIES

• Acid pKa: 3.2299936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.65039563
• LogD (pH = 7.4): -0.54054546
• Log P: 2.89947
• Molar Refractivity: 112.7705 cm^3
• Polarizability: 43.82033 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