2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate

C118H166O12SSi6 — CID 123630838

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate (PubChem CID 123630838) has the molecular formula C118H166O12SSi6 and a molecular weight of 1977.20 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate
• PubChem CID: 123630838
• Molecular Formula: C118H166O12SSi6
• Molecular Weight: 1977.20 g/mol
• Exact Mass: 1975.07
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate
• SMILES: Cc1ccc(-c2ccccc2)c(/C=C/C[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.Cc1ccc(-c2ccccc2)c(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)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C62H86O6SSi3.C56H80O6Si3/c1-45(47(3)67-72(61(7,8)9,50-33-25-19-26-34-50)51-35-27-20-28-36-51)38-40-54(68-71(15,16)60(4,5)6)58-53(65-62(10,11)66-58)41-42-55(69-49-31-23-18-24-32-49)57-52(48-29-21-17-22-30-48)39-37-46(2)56(57)59(63)64-43-44-70(12,13)14;1-41(43(3)61-65(55(7,8)9,45-29-22-18-23-30-45)46-31-24-19-25-32-46)36-38-50(62-64(15,16)54(4,5)6)52-49(59-56(10,11)60-52)34-26-33-48-47(44-27-20-17-21-28-44)37-35-42(2)51(48)53(57)58-39-40-63(12,13)14/h17-40,45,47,53-55,58H,41-44H2,1-16H3;17-33,35-38,41,43,49-50,52H,34,39-40H2,1-16H3/b40-38-;33-26+,38-36-/t45-,47+,53+,54?,55?,58+;41-,43+,49+,50?,52+/m11/s1
• InChIKey: QQACQEUNMJFXGD-MZRCTLBBSA-N
• XLogP: 29.47
• TPSA: 126.44 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.20
LogP ≤ 5	29.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate (CID 123630838) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate is Cc1ccc(-c2ccccc2)c(/C=C/C[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.Cc1ccc(-c2ccccc2)c(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)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate?

The InChIKey is QQACQEUNMJFXGD-MZRCTLBBSA-N. The full InChI is InChI=1S/C62H86O6SSi3.C56H80O6Si3/c1-45(47(3)67-72(61(7,8)9,50-33-25-19-26-34-50)51-35-27-20-28-36-51)38-40-54(68-71(15,16)60(4,5)6)58-53(65-62(10,11)66-58)41-42-55(69-49-31-23-18-24-32-49)57-52(48-29-21-17-22-30-48)39-37-46(2)56(57)59(63)64-43-44-70(12,13)14;1-41(43(3)61-65(55(7,8)9,45-29-22-18-23-30-45)46-31-24-19-25-32-46)36-38-50(62-64(15,16)54(4,5)6)52-49(59-56(10,11)60-52)34-26-33-48-47(44-27-20-17-21-28-44)37-35-42(2)51(48)53(57)58-39-40-63(12,13)14/h17-40,45,47,53-55,58H,41-44H2,1-16H3;17-33,35-38,41,43,49-50,52H,34,39-40H2,1-16H3/b40-38-;33-26+,38-36-/t45-,47+,53+,54?,55?,58+;41-,43+,49+,50?,52+/m11/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate?

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate has a molecular weight of 1977.20 g/mol, XLogP of 29.47, 39 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-methyl-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-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]-6-methyl-3-phenylbenzoate is sourced from PubChem (CID 123630838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).