3-{[bis({3-oxo-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-1-en-1-yl}oxy)europio]oxy}-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-2-en-1-one

• ChemBase ID: 156202
• Molecular Formular: C63H105EuO6
• Molecular Mass: 1110.4682
• Monoisotopic Mass: 1110.71234608
• SMILES: C[C@@H]1C([C@@](CC1)(/C(=C/C(=O)[C@]1(C([C@H](CC1)C)(C)C)C)/O[Eu](O/C(=C/C(=O)[C@]1(C([C@H](CC1)C)(C)C)C)/[C@]1(C([C@H](CC1)C)(C)C)C)O/C(=C/C(=O)[C@]1(C([C@H](CC1)C)(C)C)C)/[C@]1(C([C@H](CC1)C)(C)C)C)C)(C)C
• Canonical SMILES: C[C@H]1CC[C@@](C1(C)C)(C)/C(=C/C(=O)[C@]1(C)CC[C@@H](C1(C)C)C)/O[Eu](O/C(=C/C(=O)[C@]1(C)CC[C@@H](C1(C)C)C)/[C@]1(C)CC[C@@H](C1(C)C)C)O/C(=C/C(=O)[C@]1(C)CC[C@@H](C1(C)C)C)/[C@]1(C)CC[C@@H](C1(C)C)C
• InChI: InChI=1S/3C21H36O2.Eu/c3*1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6;/h3*13-15,22H,9-12H2,1-8H3;/q;;;+3/p-3/t3*14-,15-,20-,21-;/m000./s1
• InChIKey: UAOFBYUCASBDAQ-RTWURYFBSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[bis({3-oxo-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-1-en-1-yl}oxy)europio]oxy}-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-2-en-1-one
• IUPAC Traditional name: 3-{[bis({3-oxo-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-1-en-1-yl}oxy)europio]oxy}-1,3-bis[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]prop-2-en-1-one
• Synonyms: Eu(dcm)3; Tris(d,d-dicampholylmethanato)europium(III); Europium(III) tris(d,d-dicampholylmethanate); [D,D-二(2-莰烷醇基)甲酸]铕(III); 三(D,D-二龙脑甲酸脂)化铕(III)

Database IDs

• CAS Number: 52351-64-1
• MDL Number: MFCD00135060
• PubChem SID: 24889843; 162250340
• PubChem CID: 71312278

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 19.0515
• LogD (pH = 7.4): 19.0515
• Log P: 19.0515
• Molar Refractivity: 289.3956 cm^3
• Polarizability: 119.71849 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (C)
• Grade: for NMR spectroscopy; puriss. p.a.
• Empirical Formula (Hill Notation): C63H105EuO6

DETAILS

Sigma Aldrich - 93333

Other Notes
Chiral shift reagent for the determination of enantiomer ratios by NMR. Eu(dcm)3 in most cases gives the highest chemical shift differences compared to other shift reagents 1,2