[(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane

C29H50O6SSi2 — CID 46901480

About [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane

[(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane (PubChem CID 46901480) has the molecular formula C29H50O6SSi2 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane
• PubChem CID: 46901480
• Molecular Formula: C29H50O6SSi2
• Molecular Weight: 582.95 g/mol
• Exact Mass: 582.29
• IUPAC Name: [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane
• SMILES: C=CCC1OC1(C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H50O6SSi2/c1-11-18-26-29(33-26,36(30,31)23-19-16-15-17-20-23)21-24-25(34-37(12-2,13-3)14-4)22-32-38(35-24,27(5,6)7)28(8,9)10/h11,15-17,19-20,24-26H,1,12-14,18,21-22H2,2-10H3/t24-,25+,26?,29?/m0/s1
• InChIKey: OQRFYVLCJOZYAJ-LVCOASFDSA-N
• XLogP: 7.37
• TPSA: 74.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.95
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane?

The IUPAC name of [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane (CID 46901480) is [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane.

What is the SMILES notation for [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane?

The canonical SMILES for [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane is C=CCC1OC1(C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane?

The InChIKey is OQRFYVLCJOZYAJ-LVCOASFDSA-N. The full InChI is InChI=1S/C29H50O6SSi2/c1-11-18-26-29(33-26,36(30,31)23-19-16-15-17-20-23)21-24-25(34-37(12-2,13-3)14-4)22-32-38(35-24,27(5,6)7)28(8,9)10/h11,15-17,19-20,24-26H,1,12-14,18,21-22H2,2-10H3/t24-,25+,26?,29?/m0/s1.

What are the key properties of [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane?

[(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane has a molecular weight of 582.95 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4-[[2-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methyl]-2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl]oxy-triethylsilane is sourced from PubChem (CID 46901480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).