[(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium

C22H29BrO4P+ — CID 156844141

About [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium

[(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium (PubChem CID 156844141) has the molecular formula C22H29BrO4P+ and a molecular weight of 468.35 g/mol. Its IUPAC name is [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium
• PubChem CID: 156844141
• Molecular Formula: C22H29BrO4P+
• Molecular Weight: 468.35 g/mol
• Exact Mass: 467.10
• IUPAC Name: [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium
• SMILES: CO[C@H](c1cc(COc2cccc([C@H](O)C[P+](C)=O)c2)ccc1Br)C(C)(C)C
• InChI: InChI=1S/C22H29BrO4P/c1-22(2,3)21(26-4)18-11-15(9-10-19(18)23)13-27-17-8-6-7-16(12-17)20(24)14-28(5)25/h6-12,20-21,24H,13-14H2,1-5H3/q+1/t20-,21-/m1/s1
• InChIKey: YGBYEAIXLHWXGP-NHCUHLMSSA-N
• XLogP: 6.25
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.35
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium?

The IUPAC name of [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium (CID 156844141) is [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium.

What is the SMILES notation for [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium?

The canonical SMILES for [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium is CO[C@H](c1cc(COc2cccc([C@H](O)C[P+](C)=O)c2)ccc1Br)C(C)(C)C.

What is the InChIKey of [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium?

The InChIKey is YGBYEAIXLHWXGP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29BrO4P/c1-22(2,3)21(26-4)18-11-15(9-10-19(18)23)13-27-17-8-6-7-16(12-17)20(24)14-28(5)25/h6-12,20-21,24H,13-14H2,1-5H3/q+1/t20-,21-/m1/s1.

What are the key properties of [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium?

[(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium has a molecular weight of 468.35 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium is sourced from PubChem (CID 156844141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).