1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate

C53H70O10Si2 — CID 88956927

About 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate

1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate (PubChem CID 88956927) has the molecular formula C53H70O10Si2 and a molecular weight of 923.30 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate
• PubChem CID: 88956927
• Molecular Formula: C53H70O10Si2
• Molecular Weight: 923.30 g/mol
• Exact Mass: 922.45
• IUPAC Name: 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate
• SMILES: COC(=O)c1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\C[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C53H70O10Si2/c1-38(63-65(52(2,3)4,43-23-15-13-16-24-43)44-25-17-14-18-26-44)21-19-27-46(60-37-39-29-31-41(56-7)32-30-39)49-47(61-53(5,6)62-49)28-20-22-40-35-42(57-8)36-45(50(54)58-9)48(40)51(55)59-33-34-64(10,11)12/h13-20,22-27,29-32,35-36,38,46-47,49H,21,28,33-34,37H2,1-12H3/b22-20+,27-19-/t38-,46?,47+,49-/m1/s1
• InChIKey: DQXDYCPONAYUQJ-AAFWITGGSA-N
• XLogP: 10.41
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.30
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate?

The IUPAC name of 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate (CID 88956927) is 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate.

What is the SMILES notation for 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate?

The canonical SMILES for 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate is COC(=O)c1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\C[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate?

The InChIKey is DQXDYCPONAYUQJ-AAFWITGGSA-N. The full InChI is InChI=1S/C53H70O10Si2/c1-38(63-65(52(2,3)4,43-23-15-13-16-24-43)44-25-17-14-18-26-44)21-19-27-46(60-37-39-29-31-41(56-7)32-30-39)49-47(61-53(5,6)62-49)28-20-22-40-35-42(57-8)36-45(50(54)58-9)48(40)51(55)59-33-34-64(10,11)12/h13-20,22-27,29-32,35-36,38,46-47,49H,21,28,33-34,37H2,1-12H3/b22-20+,27-19-/t38-,46?,47+,49-/m1/s1.

What are the key properties of 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate?

1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate has a molecular weight of 923.30 g/mol, XLogP of 10.41, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 88956927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).