[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium

C47H62FNO7PSi+ — CID 102012391

About [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium

[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium (PubChem CID 102012391) has the molecular formula C47H62FNO7PSi+ and a molecular weight of 831.07 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium
• PubChem CID: 102012391
• Molecular Formula: C47H62FNO7PSi+
• Molecular Weight: 831.07 g/mol
• Exact Mass: 830.40
• IUPAC Name: [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](c3ccccc3F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[P+](OCCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H62FNO7PSi/c1-33(2)57(34(3)4,53-31-17-30-49)55-44-42(54-43(40-20-15-16-21-41(40)48)45(44)56-58(10,11)46(5,6)7)32-52-47(35-18-13-12-14-19-35,36-22-26-38(50-8)27-23-36)37-24-28-39(51-9)29-25-37/h12-16,18-29,33-34,42-45H,17,31-32H2,1-11H3/q+1/t42-,43+,44-,45+/m1/s1
• InChIKey: YTFQSBMXCHEHIY-UBMOTSMSSA-N
• XLogP: 11.66
• TPSA: 88.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.07
LogP ≤ 5	11.66
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 [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium?

The IUPAC name of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium (CID 102012391) is [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium.

What is the SMILES notation for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium?

The canonical SMILES for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium is COc1ccc(C(OC[C@H]2O[C@@H](c3ccccc3F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[P+](OCCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium?

The InChIKey is YTFQSBMXCHEHIY-UBMOTSMSSA-N. The full InChI is InChI=1S/C47H62FNO7PSi/c1-33(2)57(34(3)4,53-31-17-30-49)55-44-42(54-43(40-20-15-16-21-41(40)48)45(44)56-58(10,11)46(5,6)7)32-52-47(35-18-13-12-14-19-35,36-22-26-38(50-8)27-23-36)37-24-28-39(51-9)29-25-37/h12-16,18-29,33-34,42-45H,17,31-32H2,1-11H3/q+1/t42-,43+,44-,45+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium?

[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium has a molecular weight of 831.07 g/mol, XLogP of 11.66, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-fluorophenyl)oxolan-3-yl]oxy-(2-cyanoethoxy)-di(propan-2-yl)phosphanium is sourced from PubChem (CID 102012391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).