4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol

C28H32ClO5P — CID 46905048

About 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol

4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol (PubChem CID 46905048) has the molecular formula C28H32ClO5P and a molecular weight of 516.98 g/mol. Its IUPAC name is 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol.

Molecular Properties

• Compound Name: 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol
• PubChem CID: 46905048
• Molecular Formula: C28H32ClO5P
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.17
• IUPAC Name: 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol
• SMILES: Cc1cc(OCP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc([14CH3])c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35?/m0/s1/i3+2
• InChIKey: LGGPZDRLTDGYSQ-XAVWMOMXSA-N
• XLogP: 8.08
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	8.08
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-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol?

The IUPAC name of 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol (CID 46905048) is 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol.

What is the SMILES notation for 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol?

The canonical SMILES for 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol is Cc1cc(OCP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc([14CH3])c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol?

The InChIKey is LGGPZDRLTDGYSQ-XAVWMOMXSA-N. The full InChI is InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35?/m0/s1/i3+2.

What are the key properties of 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol?

4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol has a molecular weight of 516.98 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-methyl-6-(114C)methylphenyl]methyl]-2-propan-2-yl(14C)phenol is sourced from PubChem (CID 46905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).