(2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-4-methyl-1-oxopentan-2-aminium trifluoroacetate

• ChemBase ID: 183215
• Molecular Formular: C25H24F3NO8
• Molecular Mass: 523.4551696
• Monoisotopic Mass: 523.14540139
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]([NH3+])CC(C)C)cc2)c1cc2c(OCCO2)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.CC(C[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)[NH3+])C
• InChI: InChI=1S/C23H23NO6.C2HF3O2/c1-13(2)9-18(24)23(26)30-15-4-5-16-20(11-15)29-12-17(22(16)25)14-3-6-19-21(10-14)28-8-7-27-19;3-2(4,5)1(6)7/h3-6,10-13,18H,7-9,24H2,1-2H3;(H,6,7)/t18-;/m1./s1
• InChIKey: UGBQQJRPHXAADK-GMUIIQOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-4-methyl-1-oxopentan-2-aminium trifluoroacetate
• IUPAC Traditional name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}-4-methyl-1-oxopentan-2-aminium trifluoroacetate

Database IDs

• PubChem SID: 164239125
• PubChem CID: 52993295

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8294048
• LogD (pH = 7.4): 3.2031853
• Log P: 3.3567064
• Molar Refractivity: 120.65 cm^3
• Polarizability: 42.850887 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Classification: Rare Derivatives of Natural Compounds