(2S)-2-({[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

• ChemBase ID: 184173
• Molecular Formular: C26H24F3NO8
• Molecular Mass: 535.4658696
• Monoisotopic Mass: 535.14540139
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]1[NH2+]CCC1)cc2)c1cc2c(OCCCO2)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.Cc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCCO2)OC(=O)[C@H]1[NH2+]CCC1
• InChI: InChI=1S/C24H23NO6.C2HF3O2/c1-14-22(15-5-8-19-21(12-15)29-11-3-10-28-19)23(26)17-7-6-16(13-20(17)30-14)31-24(27)18-4-2-9-25-18;3-2(4,5)1(6)7/h5-8,12-13,18,25H,2-4,9-11H2,1H3;(H,6,7)/t18-;/m0./s1
• InChIKey: XNAPIDDUDVNTMU-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate
• IUPAC Traditional name: (2S)-2-({[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

Database IDs

• PubChem SID: 164240083
• PubChem CID: 52993356

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3931786
• LogD (pH = 7.4): 2.7158246
• Log P: 2.8461986
• Molar Refractivity: 125.35 cm^3
• Polarizability: 43.965927 Å^3
• Polar Surface Area: 87.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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