trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane

C31H46N2O3Si — CID 102580763

About trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane

trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane (PubChem CID 102580763) has the molecular formula C31H46N2O3Si and a molecular weight of 522.81 g/mol. Its IUPAC name is trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane.

Molecular Properties

• Compound Name: trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
• PubChem CID: 102580763
• Molecular Formula: C31H46N2O3Si
• Molecular Weight: 522.81 g/mol
• Exact Mass: 522.33
• IUPAC Name: trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
• SMILES: CC1=[N+]([O-])O[C@@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@H](C(C)C)[C@H]1C(C)C
• InChI: InChI=1S/C31H46N2O3Si/c1-22(2)28-24(5)33(34)35-30(29(28)23(3)4)32-21-15-20-27(32)31(36-37(6,7)8,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,22-23,27-30H,15,20-21H2,1-8H3/t27-,28-,29+,30+/m0/s1
• InChIKey: OXFDOVMCPNBPNK-VZNYXHRGSA-N
• XLogP: 7.03
• TPSA: 47.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.81
LogP ≤ 5	7.03
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 trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane?

The IUPAC name of trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane (CID 102580763) is trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane.

What is the SMILES notation for trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane?

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

What is the InChIKey of trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane?

The InChIKey is OXFDOVMCPNBPNK-VZNYXHRGSA-N. The full InChI is InChI=1S/C31H46N2O3Si/c1-22(2)28-24(5)33(34)35-30(29(28)23(3)4)32-21-15-20-27(32)31(36-37(6,7)8,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,22-23,27-30H,15,20-21H2,1-8H3/t27-,28-,29+,30+/m0/s1.

What are the key properties of trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane?

trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane has a molecular weight of 522.81 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[[(2S)-1-[(4R,5R,6R)-3-methyl-2-oxido-4,5-di(propan-2-yl)-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane is sourced from PubChem (CID 102580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).