3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C37H50NO7PSi — CID 175620903

About 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 175620903) has the molecular formula C37H50NO7PSi and a molecular weight of 679.87 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
• PubChem CID: 175620903
• Molecular Formula: C37H50NO7PSi
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.31
• IUPAC Name: 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](C)[C@H](OP(C)OCCC#N)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H50NO7PSi/c1-27-34(44-46(7)42-25-13-24-38)35(45-47(8,9)36(2,3)4)33(43-27)26-41-37(28-14-11-10-12-15-28,29-16-20-31(39-5)21-17-29)30-18-22-32(40-6)23-19-30/h10-12,14-23,27,33-35H,13,25-26H2,1-9H3/t27-,33+,34-,35+,46?/m0/s1
• InChIKey: HAKFYUMDSSRGCZ-ODWZVEKQSA-N
• XLogP: 8.45
• TPSA: 88.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 175620903) is 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](C)[C@H](OP(C)OCCC#N)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?

The InChIKey is HAKFYUMDSSRGCZ-ODWZVEKQSA-N. The full InChI is InChI=1S/C37H50NO7PSi/c1-27-34(44-46(7)42-25-13-24-38)35(45-47(8,9)36(2,3)4)33(43-27)26-41-37(28-14-11-10-12-15-28,29-16-20-31(39-5)21-17-29)30-18-22-32(40-6)23-19-30/h10-12,14-23,27,33-35H,13,25-26H2,1-9H3/t27-,33+,34-,35+,46?/m0/s1.

What are the key properties of 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?

3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 679.87 g/mol, XLogP of 8.45, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 175620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).