[(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate

C31H59O8PSi3 — CID 101256024

About [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate

[(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate (PubChem CID 101256024) has the molecular formula C31H59O8PSi3 and a molecular weight of 675.04 g/mol. Its IUPAC name is [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate
• PubChem CID: 101256024
• Molecular Formula: C31H59O8PSi3
• Molecular Weight: 675.04 g/mol
• Exact Mass: 674.33
• IUPAC Name: [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](C[C@H]1OP(=O)(OCC[Si](C)(C)C)O[C@]1(C)COC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H59O8PSi3/c1-29(2,3)42(11,12)36-23-26(38-43(13,14)30(4,5)6)22-27-31(7,24-34-28(32)25-18-16-15-17-19-25)39-40(33,37-27)35-20-21-41(8,9)10/h15-19,26-27H,20-24H2,1-14H3/t26-,27-,31-,40?/m1/s1
• InChIKey: HPFOBHCBJJVUPG-LPLQQBJRSA-N
• XLogP: 9.28
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.04
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate?

The IUPAC name of [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate (CID 101256024) is [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate.

What is the SMILES notation for [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate?

The canonical SMILES for [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate is CC(C)(C)[Si](C)(C)OC[C@@H](C[C@H]1OP(=O)(OCC[Si](C)(C)C)O[C@]1(C)COC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate?

The InChIKey is HPFOBHCBJJVUPG-LPLQQBJRSA-N. The full InChI is InChI=1S/C31H59O8PSi3/c1-29(2,3)42(11,12)36-23-26(38-43(13,14)30(4,5)6)22-27-31(7,24-34-28(32)25-18-16-15-17-19-25)39-40(33,37-27)35-20-21-41(8,9)10/h15-19,26-27H,20-24H2,1-14H3/t26-,27-,31-,40?/m1/s1.

What are the key properties of [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate?

[(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate has a molecular weight of 675.04 g/mol, XLogP of 9.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate is sourced from PubChem (CID 101256024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).