2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C52H68O9Si2 — CID 91438934

About 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 91438934) has the molecular formula C52H68O9Si2 and a molecular weight of 893.28 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 91438934
• Molecular Formula: C52H68O9Si2
• Molecular Weight: 893.28 g/mol
• Exact Mass: 892.44
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(O)C#CC(Cc2ccccc2)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C52H68O9Si2/c1-38(61-63(51(2,3)4,43-25-17-13-18-26-43)44-27-19-14-20-28-44)40(34-39-22-15-12-16-23-39)30-31-45(53)49-46(59-52(5,6)60-49)29-21-24-41-35-42(56-8)36-47(58-37-55-7)48(41)50(54)57-32-33-62(9,10)11/h12-28,35-36,38,40,45-46,49,53H,29,32-34,37H2,1-11H3/t38-,40?,45?,46-,49+/m0/s1
• InChIKey: SHXITHNOJMJPRX-NMOICHIZSA-N
• XLogP: 9.28
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.28
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 91438934) is 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(O)C#CC(Cc2ccccc2)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is SHXITHNOJMJPRX-NMOICHIZSA-N. The full InChI is InChI=1S/C52H68O9Si2/c1-38(61-63(51(2,3)4,43-25-17-13-18-26-43)44-27-19-14-20-28-44)40(34-39-22-15-12-16-23-39)30-31-45(53)49-46(59-52(5,6)60-49)29-21-24-41-35-42(56-8)36-47(58-37-55-7)48(41)50(54)57-32-33-62(9,10)11/h12-28,35-36,38,40,45-46,49,53H,29,32-34,37H2,1-11H3/t38-,40?,45?,46-,49+/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 893.28 g/mol, XLogP of 9.28, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 91438934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).