[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

C32H40N2O3Si — CID 102580765

About [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (PubChem CID 102580765) has the molecular formula C32H40N2O3Si and a molecular weight of 528.77 g/mol. Its IUPAC name is [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.

Molecular Properties

• Compound Name: [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
• PubChem CID: 102580765
• Molecular Formula: C32H40N2O3Si
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.28
• IUPAC Name: [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
• SMILES: CC1=[N+]([O-])O[C@@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@H](C)[C@H]1c1ccccc1
• InChI: InChI=1S/C32H40N2O3Si/c1-24-30(26-16-9-6-10-17-26)25(2)34(35)36-31(24)33-23-15-22-29(33)32(37-38(3,4)5,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,24,29-31H,15,22-23H2,1-5H3/t24-,29+,30-,31-/m1/s1
• InChIKey: XKKBQSXDHMCDSX-XRAHJXPYSA-N
• XLogP: 6.91
• TPSA: 47.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?

The IUPAC name of [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (CID 102580765) is [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.

What is the SMILES notation for [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?

The canonical SMILES for [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is CC1=[N+]([O-])O[C@@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@H](C)[C@H]1c1ccccc1.

What is the InChIKey of [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?

The InChIKey is XKKBQSXDHMCDSX-XRAHJXPYSA-N. The full InChI is InChI=1S/C32H40N2O3Si/c1-24-30(26-16-9-6-10-17-26)25(2)34(35)36-31(24)33-23-15-22-29(33)32(37-38(3,4)5,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,24,29-31H,15,22-23H2,1-5H3/t24-,29+,30-,31-/m1/s1.

What are the key properties of [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?

[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane has a molecular weight of 528.77 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is sourced from PubChem (CID 102580765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).