tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane

C33H50O3Si — CID 11145784

About tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane

tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane (PubChem CID 11145784) has the molecular formula C33H50O3Si and a molecular weight of 522.85 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
• PubChem CID: 11145784
• Molecular Formula: C33H50O3Si
• Molecular Weight: 522.85 g/mol
• Exact Mass: 522.35
• IUPAC Name: tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
• SMILES: CCCCCCCCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H50O3Si/c1-5-6-7-8-9-10-11-12-19-24-29-30(35-29)25-31-32(36-31)26-34-37(33(2,3)4,27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,29-32H,5-12,19,24-26H2,1-4H3/t29-,30+,31-,32+/m1/s1
• InChIKey: XWNJGGRNXICICP-IQLXHWPESA-N
• XLogP: 7.41
• TPSA: 34.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.85
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane?

The IUPAC name of tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane (CID 11145784) is tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane.

What is the SMILES notation for tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane?

The canonical SMILES for tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane is CCCCCCCCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane?

The InChIKey is XWNJGGRNXICICP-IQLXHWPESA-N. The full InChI is InChI=1S/C33H50O3Si/c1-5-6-7-8-9-10-11-12-19-24-29-30(35-29)25-31-32(36-31)26-34-37(33(2,3)4,27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,29-32H,5-12,19,24-26H2,1-4H3/t29-,30+,31-,32+/m1/s1.

What are the key properties of tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane?

tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane has a molecular weight of 522.85 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane is sourced from PubChem (CID 11145784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).