[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide

C46H46IO5P — CID 11170375

About [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide

[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide (PubChem CID 11170375) has the molecular formula C46H46IO5P and a molecular weight of 836.75 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide
• PubChem CID: 11170375
• Molecular Formula: C46H46IO5P
• Molecular Weight: 836.75 g/mol
• Exact Mass: 836.21
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide
• SMILES: CO[C@H]1O[C@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.[I-]
• InChI: InChI=1S/C46H46O5P.HI/c1-47-46-45(50-34-38-24-12-4-13-25-38)44(49-33-37-22-10-3-11-23-37)43(48-32-36-20-8-2-9-21-36)42(51-46)35-52(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41;/h2-31,42-46H,32-35H2,1H3;1H/q+1;/p-1/t42-,43+,44+,45-,46+;/m1./s1
• InChIKey: PNENXHIZTYTYKK-XFDJKAIASA-M
• XLogP: 5.11
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide?

The IUPAC name of [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide (CID 11170375) is [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide?

The canonical SMILES for [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide is CO[C@H]1O[C@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.[I-].

What is the InChIKey of [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide?

The InChIKey is PNENXHIZTYTYKK-XFDJKAIASA-M. The full InChI is InChI=1S/C46H46O5P.HI/c1-47-46-45(50-34-38-24-12-4-13-25-38)44(49-33-37-22-10-3-11-23-37)43(48-32-36-20-8-2-9-21-36)42(51-46)35-52(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41;/h2-31,42-46H,32-35H2,1H3;1H/q+1;/p-1/t42-,43+,44+,45-,46+;/m1./s1.

What are the key properties of [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide?

[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide has a molecular weight of 836.75 g/mol, XLogP of 5.11, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide is sourced from PubChem (CID 11170375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).