(2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide

C32H32BrO5P — CID 122195669

About (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide

(2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 122195669) has the molecular formula C32H32BrO5P and a molecular weight of 607.48 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
• PubChem CID: 122195669
• Molecular Formula: C32H32BrO5P
• Molecular Weight: 607.48 g/mol
• Exact Mass: 606.12
• IUPAC Name: (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
• SMILES: O=[P@@]1(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Br
• InChI: InChI=1S/C32H32BrO5P/c33-32-31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-39(32,34)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31+,32-,39+/m1/s1
• InChIKey: ZPSZTAGDELOFFG-IIXSRDTASA-N
• XLogP: 7.10
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.48
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?

The IUPAC name of (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide (CID 122195669) is (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide.

What is the SMILES notation for (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?

The canonical SMILES for (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide is O=[P@@]1(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Br.

What is the InChIKey of (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?

The InChIKey is ZPSZTAGDELOFFG-IIXSRDTASA-N. The full InChI is InChI=1S/C32H32BrO5P/c33-32-31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-39(32,34)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31+,32-,39+/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?

(2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 607.48 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 122195669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).