trifluoroacetic acid 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-phenylpropanoate

• ChemBase ID: 202509
• Molecular Formular: C29H24F3NO9
• Molecular Mass: 587.4973696
• Monoisotopic Mass: 587.14031601
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCCO3)cc1)cc(cc2O)OC(=O)[C@@H](Cc1ccccc1)N.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@@H](Cc1ccccc1)N)Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H23NO7.C2HF3O2/c28-20(11-16-5-2-1-3-6-16)27(31)35-18-13-21(29)25-24(14-18)34-15-19(26(25)30)17-7-8-22-23(12-17)33-10-4-9-32-22;3-2(4,5)1(6)7/h1-3,5-8,12-15,20,29H,4,9-11,28H2;(H,6,7)/t20-;/m1./s1
• InChIKey: GVNZIOQNGGREJO-VEIFNGETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: trifluoroacetic acid 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl (2R)-2-amino-3-phenylpropanoate

Database IDs

• PubChem SID: 164258419
• PubChem CID: 52993917

CALCULATED PROPERTIES

• Acid pKa: 8.106176
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8973916
• LogD (pH = 7.4): 3.9995675
• Log P: 3.9397013
• Molar Refractivity: 127.1489 cm^3
• Polarizability: 49.426285 Å^3
• Polar Surface Area: 117.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds