4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C31H38ClO4P — CID 158083297

About 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 158083297) has the molecular formula C31H38ClO4P and a molecular weight of 541.07 g/mol. Its IUPAC name is 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 158083297
• Molecular Formula: C31H38ClO4P
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cc(OC[P@]2(=O)CC(C)(C)C[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C31H38ClO4P/c1-20(2)27-14-23(10-11-29(27)33)15-28-21(3)12-26(13-22(28)4)35-19-37(34)18-31(5,6)17-30(36-37)24-8-7-9-25(32)16-24/h7-14,16,20,30,33H,15,17-19H2,1-6H3/t30-,37-/m0/s1
• InChIKey: ITFBWTXLPREKPW-WLFXDIPCSA-N
• XLogP: 9.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	9.18
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 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The IUPAC name of 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 158083297) is 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OC[P@]2(=O)CC(C)(C)C[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The InChIKey is ITFBWTXLPREKPW-WLFXDIPCSA-N. The full InChI is InChI=1S/C31H38ClO4P/c1-20(2)27-14-23(10-11-29(27)33)15-28-21(3)12-26(13-22(28)4)35-19-37(34)18-31(5,6)17-30(36-37)24-8-7-9-25(32)16-24/h7-14,16,20,30,33H,15,17-19H2,1-6H3/t30-,37-/m0/s1.

What are the key properties of 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 541.07 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2S,6S)-6-(3-chlorophenyl)-4,4-dimethyl-2-oxo-1,2λ5-oxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 158083297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).