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

C29H34ClO5P — CID 143339896

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

4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol (PubChem CID 143339896) has the molecular formula C29H34ClO5P and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol
• PubChem CID: 143339896
• Molecular Formula: C29H34ClO5P
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol
• SMILES: Cc1cc(Cc2c(C)cc(OC[P@@]3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)cc2C)cc(C(C)C)c1O
• InChI: InChI=1S/C29H34ClO5P/c1-18(2)26-14-22(11-21(5)29(26)31)15-27-19(3)12-25(13-20(27)4)33-17-36(32)34-10-9-28(35-36)23-7-6-8-24(30)16-23/h6-8,11-14,16,18,28,31H,9-10,15,17H2,1-5H3/t28-,36+/m0/s1
• InChIKey: UPIHDCPNHOVSJP-CZZIKKGSSA-N
• XLogP: 8.39
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol?

The IUPAC name of 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol (CID 143339896) is 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol.

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

The canonical SMILES for 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol is Cc1cc(Cc2c(C)cc(OC[P@@]3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)cc2C)cc(C(C)C)c1O.

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

The InChIKey is UPIHDCPNHOVSJP-CZZIKKGSSA-N. The full InChI is InChI=1S/C29H34ClO5P/c1-18(2)26-14-22(11-21(5)29(26)31)15-27-19(3)12-25(13-20(27)4)33-17-36(32)34-10-9-28(35-36)23-7-6-8-24(30)16-23/h6-8,11-14,16,18,28,31H,9-10,15,17H2,1-5H3/t28-,36+/m0/s1.

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

4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol has a molecular weight of 529.01 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 143339896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).