(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C62H66NO7PSi — CID 10931100

About (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 10931100) has the molecular formula C62H66NO7PSi and a molecular weight of 996.27 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 10931100
• Molecular Formula: C62H66NO7PSi
• Molecular Weight: 996.27 g/mol
• Exact Mass: 995.43
• IUPAC Name: (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: COc1ccc(COC(=O)C(N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](C)C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C62H66NO7PSi/c1-45(55(64)44-69-62(48-27-15-9-16-28-48,49-29-17-10-18-30-49)50-31-19-11-20-32-50)57-56(46(2)70-72(7,8)61(3,4)5)58(65)63(57)59(60(66)68-43-47-39-41-51(67-6)42-40-47)71(52-33-21-12-22-34-52,53-35-23-13-24-36-53)54-37-25-14-26-38-54/h9-42,45-46,56-57H,43-44H2,1-8H3/t45-,46+,56+,57+/m0/s1
• InChIKey: QXFDWLIAOHXZLY-MEJUBDSWSA-N
• XLogP: 11.31
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.27
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 10931100) is (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is COc1ccc(COC(=O)C(N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](C)C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is QXFDWLIAOHXZLY-MEJUBDSWSA-N. The full InChI is InChI=1S/C62H66NO7PSi/c1-45(55(64)44-69-62(48-27-15-9-16-28-48,49-29-17-10-18-30-49)50-31-19-11-20-32-50)57-56(46(2)70-72(7,8)61(3,4)5)58(65)63(57)59(60(66)68-43-47-39-41-51(67-6)42-40-47)71(52-33-21-12-22-34-52,53-35-23-13-24-36-53)54-37-25-14-26-38-54/h9-42,45-46,56-57H,43-44H2,1-8H3/t45-,46+,56+,57+/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 996.27 g/mol, XLogP of 11.31, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 10931100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).