bis(acetonitrile) methyl (4S)-3-{1,2-bis[(4S)-4-(acetyloxy)-2-oxo-1,3-oxazolidin-3-yl]-2-[(4S)-4-(methoxycarbonyl)-2-oxo-1,3-oxazolidin-3-yl]dirhodium-1-yl}-2-oxo-1,3-oxazolidine-4-carboxylate

• ChemBase ID: 303797
• Molecular Formular: C24H30N6O16Rh2
• Molecular Mass: 864.3366
• Monoisotopic Mass: 863.98283691
• SMILES: CC#N.CC#N.CC(=O)O[C@H]1COC(=O)N1[Rh](N1[C@H](C(=O)OC)COC1=O)[Rh](N1[C@@H](OC(=O)C)COC1=O)N1[C@H](C(=O)OC)COC1=O
• Canonical SMILES: COC(=O)[C@@H]1COC(=O)N1[Rh](N1[C@H](COC1=O)OC(=O)C)[Rh](N1C(=O)OC[C@H]1C(=O)OC)N1[C@H](COC1=O)OC(=O)C.CC#N.CC#N
• InChI: InChI=1S/4C5H7NO4.2C2H3N.2Rh/c2*1-9-4(7)3-2-10-5(8)6-3;2*1-3(7)10-4-2-9-5(8)6-4;2*1-2-3;;/h2*3H,2H2,1H3,(H,6,8);2*4H,2H2,1H3,(H,6,8);2*1H3;;/q;;;;;;2*+2/p-4/t2*3-;2*4-;;;;/m0000..../s1
• InChIKey: JMZBDPYGDGQVTC-VNSKWPJISA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetonitrile) methyl (4S)-3-{1,2-bis[(4S)-4-(acetyloxy)-2-oxo-1,3-oxazolidin-3-yl]-2-[(4S)-4-(methoxycarbonyl)-2-oxo-1,3-oxazolidin-3-yl]dirhodium-1-yl}-2-oxo-1,3-oxazolidine-4-carboxylate
• IUPAC Traditional name: bis(acetonitrile) methyl (4S)-3-{1,2-bis[(4S)-4-(acetyloxy)-2-oxo-1,3-oxazolidin-3-yl]-2-[(4S)-4-(methoxycarbonyl)-2-oxo-1,3-oxazolidin-3-yl]dirhodium-1-yl}-2-oxo-1,3-oxazolidine-4-carboxylate
• Synonyms: Doyle dirhodium catalyst, Rh2(4S-MEOX)4; Dirhodium(II) tetrakis(methyl 2-oxazolidinone-4(S)-carboxylate), acetonitrile (1:2) complex; 四(2-噁唑烷酮-4(S)甲酸甲酯)二铑(II), 乙腈(1:2)络合物

Database IDs

• CAS Number: 167693-36-9
• MDL Number: MFCD00467689

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.4666
• LogD (pH = 7.4): -0.4666
• Log P: -0.4666
• Molar Refractivity: 114.4296 cm^3
• Polarizability: 56.58841 Å^3
• Polar Surface Area: 223.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, Packaged under argon
• Melting Point: 293°C dec.

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A