(2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase ID: 181008
• Molecular Formular: C26H27NO8
• Molecular Mass: 481.49448
• Monoisotopic Mass: 481.17366683
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)CCC)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C26H27NO8/c1-3-5-19(26(30)31)27-23(28)14-34-17-7-8-18-21(13-17)35-15(2)24(25(18)29)16-6-9-20-22(12-16)33-11-4-10-32-20/h6-9,12-13,19H,3-5,10-11,14H2,1-2H3,(H,27,28)(H,30,31)/t19-/m1/s1
• InChIKey: HPFIUDPESZTLBT-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164236918
• PubChem CID: 1747830

CALCULATED PROPERTIES

• Acid pKa: 3.2186227
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.6038361
• LogD (pH = 7.4): -0.57849294
• Log P: 2.8636174
• Molar Refractivity: 126.3523 cm^3
• Polarizability: 48.616 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds