2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate

C44H62O10Si — CID 88933522

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 88933522) has the molecular formula C44H62O10Si and a molecular weight of 781.06 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate
• PubChem CID: 88933522
• Molecular Formula: C44H62O10Si
• Molecular Weight: 781.06 g/mol
• Exact Mass: 780.42
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate
• SMILES: [3H][C@@H](C)[C@H](C)CC[C@H](OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCCc1cc(OCc2ccc(OC)cc2)cc(OCOC)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C44H62O10Si/c1-10-31(2)19-24-37(52-42(45)33-15-12-11-13-16-33)41-38(53-44(3,4)54-41)18-14-17-34-27-36(50-29-32-20-22-35(48-6)23-21-32)28-39(51-30-47-5)40(34)43(46)49-25-26-55(7,8)9/h11-13,15-16,20-23,27-28,31,37-38,41H,10,14,17-19,24-26,29-30H2,1-9H3/t31-,37-,38-,41+/m0/s1/i10T/t10-,31-,37-,38-,41+
• InChIKey: KRUGMUMGHHLYKY-OGZPOYRYSA-N
• XLogP: 9.65
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.06
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate (CID 88933522) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate is [3H][C@@H](C)[C@H](C)CC[C@H](OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCCc1cc(OCc2ccc(OC)cc2)cc(OCOC)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate?

The InChIKey is KRUGMUMGHHLYKY-OGZPOYRYSA-N. The full InChI is InChI=1S/C44H62O10Si/c1-10-31(2)19-24-37(52-42(45)33-15-12-11-13-16-33)41-38(53-44(3,4)54-41)18-14-17-34-27-36(50-29-32-20-22-35(48-6)23-21-32)28-39(51-30-47-5)40(34)43(46)49-25-26-55(7,8)9/h11-13,15-16,20-23,27-28,31,37-38,41H,10,14,17-19,24-26,29-30H2,1-9H3/t31-,37-,38-,41+/m0/s1/i10T/t10-,31-,37-,38-,41+.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate?

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 781.06 g/mol, XLogP of 9.65, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 88933522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).