2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C37H52O12SSi — CID 91102105

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 91102105) has the molecular formula C37H52O12SSi and a molecular weight of 748.96 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 91102105
• Molecular Formula: C37H52O12SSi
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.29
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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(C=CC[C@@H](C)OS(C)(=O)=O)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C37H52O12SSi/c1-26(49-50(6,40)41)15-13-19-30(46-35(38)27-16-11-10-12-17-27)34-31(47-37(2,3)48-34)20-14-18-28-23-29(43-5)24-32(45-25-42-4)33(28)36(39)44-21-22-51(7,8)9/h10-14,16-19,23-24,26,30-31,34H,15,20-22,25H2,1-9H3/t26-,30?,31+,34-/m1/s1
• InChIKey: KXNFMEZNXXARCQ-XYXNSYHOSA-N
• XLogP: 6.63
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 91102105) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-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(C=CC[C@@H](C)OS(C)(=O)=O)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is KXNFMEZNXXARCQ-XYXNSYHOSA-N. The full InChI is InChI=1S/C37H52O12SSi/c1-26(49-50(6,40)41)15-13-19-30(46-35(38)27-16-11-10-12-17-27)34-31(47-37(2,3)48-34)20-14-18-28-23-29(43-5)24-32(45-25-42-4)33(28)36(39)44-21-22-51(7,8)9/h10-14,16-19,23-24,26,30-31,34H,15,20-22,25H2,1-9H3/t26-,30?,31+,34-/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 748.96 g/mol, XLogP of 6.63, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 91102105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).