[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane

C45H44BrO4P — CID 134978334

About [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane

[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane (PubChem CID 134978334) has the molecular formula C45H44BrO4P and a molecular weight of 759.72 g/mol. Its IUPAC name is [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane.

Molecular Properties

• Compound Name: [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane
• PubChem CID: 134978334
• Molecular Formula: C45H44BrO4P
• Molecular Weight: 759.72 g/mol
• Exact Mass: 758.22
• IUPAC Name: [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane
• SMILES: BrP(c1ccccc1)(c1ccccc1)(c1ccccc1)C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
• InChI: InChI=1S/C45H44BrO4P/c46-51(39-25-13-4-14-26-39,40-27-15-5-16-28-40,41-29-17-6-18-30-41)44-31-42(48-33-37-21-9-2-10-22-37)45(49-34-38-23-11-3-12-24-38)43(50-44)35-47-32-36-19-7-1-8-20-36/h1-30,42-45H,31-35H2/t42-,43-,44?,45+/m1/s1
• InChIKey: DWXDLOHJFLANRG-JJNJNQDBSA-N
• XLogP: 9.33
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.72
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane?

The IUPAC name of [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane (CID 134978334) is [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane.

What is the SMILES notation for [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane?

The canonical SMILES for [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane is BrP(c1ccccc1)(c1ccccc1)(c1ccccc1)C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.

What is the InChIKey of [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane?

The InChIKey is DWXDLOHJFLANRG-JJNJNQDBSA-N. The full InChI is InChI=1S/C45H44BrO4P/c46-51(39-25-13-4-14-26-39,40-27-15-5-16-28-40,41-29-17-6-18-30-41)44-31-42(48-33-37-21-9-2-10-22-37)45(49-34-38-23-11-3-12-24-38)43(50-44)35-47-32-36-19-7-1-8-20-36/h1-30,42-45H,31-35H2/t42-,43-,44?,45+/m1/s1.

What are the key properties of [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane?

[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane has a molecular weight of 759.72 g/mol, XLogP of 9.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane is sourced from PubChem (CID 134978334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).