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

C27H32NO5P — CID 15940716

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

4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol (PubChem CID 15940716) has the molecular formula C27H32NO5P and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 15940716
• Molecular Formula: C27H32NO5P
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.20
• IUPAC Name: 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccnc3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C27H32NO5P/c1-18(2)24-14-21(7-8-26(24)29)15-25-19(3)12-23(13-20(25)4)31-17-34(30)32-11-9-27(33-34)22-6-5-10-28-16-22/h5-8,10,12-14,16,18,27,29H,9,11,15,17H2,1-4H3/t27-,34+/m0/s1
• InChIKey: FHCITCTZQOGZJS-NDOVKIIASA-N
• XLogP: 6.83
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol (CID 15940716) is 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol.

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

The canonical SMILES for 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccnc3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

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

The InChIKey is FHCITCTZQOGZJS-NDOVKIIASA-N. The full InChI is InChI=1S/C27H32NO5P/c1-18(2)24-14-21(7-8-26(24)29)15-25-19(3)12-23(13-20(25)4)31-17-34(30)32-11-9-27(33-34)22-6-5-10-28-16-22/h5-8,10,12-14,16,18,27,29H,9,11,15,17H2,1-4H3/t27-,34+/m0/s1.

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

4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 481.53 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dimethyl-4-[[(2R,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 15940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).