prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C49H64NO6PSi2 — CID 58844183

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58844183) has the molecular formula C49H64NO6PSi2 and a molecular weight of 850.20 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 58844183
• Molecular Formula: C49H64NO6PSi2
• Molecular Weight: 850.20 g/mol
• Exact Mass: 849.40
• IUPAC Name: prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cccc(CO[Si](C)(C)C(C)(C)C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H64NO6PSi2/c1-13-32-54-47(53)46(57(39-26-17-14-18-27-39,40-28-19-15-20-29-40)41-30-21-16-22-31-41)50-42(44(45(50)52)36(2)56-59(11,12)49(6,7)8)34-43(51)38-25-23-24-37(33-38)35-55-58(9,10)48(3,4)5/h13-31,33,36,42,44H,1,32,34-35H2,2-12H3/t36-,42-,44-/m1/s1
• InChIKey: UOVIEYMBHIVXAT-LUGBWMRRSA-N
• XLogP: 9.87
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.20
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58844183) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cccc(CO[Si](C)(C)C(C)(C)C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is UOVIEYMBHIVXAT-LUGBWMRRSA-N. The full InChI is InChI=1S/C49H64NO6PSi2/c1-13-32-54-47(53)46(57(39-26-17-14-18-27-39,40-28-19-15-20-29-40)41-30-21-16-22-31-41)50-42(44(45(50)52)36(2)56-59(11,12)49(6,7)8)34-43(51)38-25-23-24-37(33-38)35-55-58(9,10)48(3,4)5/h13-31,33,36,42,44H,1,32,34-35H2,2-12H3/t36-,42-,44-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 850.20 g/mol, XLogP of 9.87, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58844183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).