2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate

C51H77ClO8Si3 — CID 91057540

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate (PubChem CID 91057540) has the molecular formula C51H77ClO8Si3 and a molecular weight of 937.88 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate
• PubChem CID: 91057540
• Molecular Formula: C51H77ClO8Si3
• Molecular Weight: 937.88 g/mol
• Exact Mass: 936.46
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(Cl)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C51H77ClO8Si3/c1-37(38(2)59-63(50(6,7)8,41-25-19-17-20-26-41)42-27-21-18-22-28-42)30-31-44(60-62(15,16)49(3,4)5)47-43(57-51(9,10)58-47)29-23-24-39-34-40(52)35-45(56-36-54-11)46(39)48(53)55-32-33-61(12,13)14/h17-28,30-31,34-35,37-38,43-44,47H,29,32-33,36H2,1-16H3/t37-,38-,43+,44?,47+/m1/s1
• InChIKey: RZDOFQFDVAGFHU-VFBQAQLOSA-N
• XLogP: 12.29
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.88
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate (CID 91057540) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate is COCOc1cc(Cl)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate?

The InChIKey is RZDOFQFDVAGFHU-VFBQAQLOSA-N. The full InChI is InChI=1S/C51H77ClO8Si3/c1-37(38(2)59-63(50(6,7)8,41-25-19-17-20-26-41)42-27-21-18-22-28-42)30-31-44(60-62(15,16)49(3,4)5)47-43(57-51(9,10)58-47)29-23-24-39-34-40(52)35-45(56-36-54-11)46(39)48(53)55-32-33-61(12,13)14/h17-28,30-31,34-35,37-38,43-44,47H,29,32-33,36H2,1-16H3/t37-,38-,43+,44?,47+/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate has a molecular weight of 937.88 g/mol, XLogP of 12.29, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-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]-4-chloro-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 91057540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).