2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate

C51H76O8Si3 — CID 58304517

About 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate

2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate (PubChem CID 58304517) has the molecular formula C51H76O8Si3 and a molecular weight of 901.42 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate
• PubChem CID: 58304517
• Molecular Formula: C51H76O8Si3
• Molecular Weight: 901.42 g/mol
• Exact Mass: 900.48
• IUPAC Name: 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate
• SMILES: Cc1cc2c(c(/C=C/C[C@H]3OC(C)(C)O[C@@H]3C(/C=C\[C@H](C)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C)OCO2
• InChI: InChI=1S/C51H76O8Si3/c1-36(38(3)58-62(50(7,8)9,39-24-19-17-20-25-39)40-26-21-18-22-27-40)30-31-43(59-61(15,16)49(4,5)6)47-42(56-51(10,11)57-47)29-23-28-41-45(48(52)53-32-33-60(12,13)14)37(2)34-44-46(41)55-35-54-44/h17-28,30-31,34,36,38,42-43,47H,29,32-33,35H2,1-16H3/b28-23+,31-30-/t36-,38-,42+,43?,47-/m0/s1
• InChIKey: BURYQLPADHYXHD-ZVBWKJESSA-N
• XLogP: 11.69
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.42
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate (CID 58304517) is 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate is Cc1cc2c(c(/C=C/C[C@H]3OC(C)(C)O[C@@H]3C(/C=C\[C@H](C)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C)OCO2.

What is the InChIKey of 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate?

The InChIKey is BURYQLPADHYXHD-ZVBWKJESSA-N. The full InChI is InChI=1S/C51H76O8Si3/c1-36(38(3)58-62(50(7,8)9,39-24-19-17-20-25-39)40-26-21-18-22-27-40)30-31-43(59-61(15,16)49(4,5)6)47-42(56-51(10,11)57-47)29-23-28-41-45(48(52)53-32-33-60(12,13)14)37(2)34-44-46(41)55-35-54-44/h17-28,30-31,34,36,38,42-43,47H,29,32-33,35H2,1-16H3/b28-23+,31-30-/t36-,38-,42+,43?,47-/m0/s1.

What are the key properties of 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate?

2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 901.42 g/mol, XLogP of 11.69, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 58304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).