4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol

C27H32NO5P — CID 15940714

About 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol

4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol (PubChem CID 15940714) has the molecular formula C27H32NO5P and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 15940714
• Molecular Formula: C27H32NO5P
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.20
• IUPAC Name: 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cc(OC[P@]2(=O)OCC[C@@H](c3ccncc3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C27H32NO5P/c1-18(2)24-15-21(5-6-26(24)29)16-25-19(3)13-23(14-20(25)4)31-17-34(30)32-12-9-27(33-34)22-7-10-28-11-8-22/h5-8,10-11,13-15,18,27,29H,9,12,16-17H2,1-4H3/t27-,34-/m0/s1
• InChIKey: YIIMHHXDEZIYKF-FOPBOCKXSA-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-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol?

The IUPAC name of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol (CID 15940714) is 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OC[P@]2(=O)OCC[C@@H](c3ccncc3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol?

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

What are the key properties of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol?

4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-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-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 15940714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).