[(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane

C28H50O6SSi2 — CID 122207091

About [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane

[(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane (PubChem CID 122207091) has the molecular formula C28H50O6SSi2 and a molecular weight of 570.94 g/mol. Its IUPAC name is [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane.

Molecular Properties

• Compound Name: [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane
• PubChem CID: 122207091
• Molecular Formula: C28H50O6SSi2
• Molecular Weight: 570.94 g/mol
• Exact Mass: 570.29
• IUPAC Name: [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane
• SMILES: CC[Si](CC)(O[C@@H]1CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]1CC1OC1S(=O)(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C28H50O6SSi2/c1-12-36(13-2,20(3)4)33-25-19-31-37(27(6,7)8,28(9,10)11)34-23(25)18-24-26(32-24)35(29,30)22-16-14-21(5)15-17-22/h14-17,20,23-26H,12-13,18-19H2,1-11H3/t23-,24?,25+,26?/m0/s1
• InChIKey: HDMCEFKXQSWNKA-GMIDLEKQSA-N
• XLogP: 7.12
• TPSA: 74.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.94
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane?

The IUPAC name of [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane (CID 122207091) is [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane.

What is the SMILES notation for [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane?

The canonical SMILES for [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane is CC[Si](CC)(O[C@@H]1CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]1CC1OC1S(=O)(=O)c1ccc(C)cc1)C(C)C.

What is the InChIKey of [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane?

The InChIKey is HDMCEFKXQSWNKA-GMIDLEKQSA-N. The full InChI is InChI=1S/C28H50O6SSi2/c1-12-36(13-2,20(3)4)33-25-19-31-37(27(6,7)8,28(9,10)11)34-23(25)18-24-26(32-24)35(29,30)22-16-14-21(5)15-17-22/h14-17,20,23-26H,12-13,18-19H2,1-11H3/t23-,24?,25+,26?/m0/s1.

What are the key properties of [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane?

[(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane has a molecular weight of 570.94 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2,2-ditert-butyl-4-[[3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-1,3,2-dioxasilinan-5-yl]oxy-diethyl-propan-2-ylsilane is sourced from PubChem (CID 122207091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).