methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate

C122H178O16SSi6 — CID 162016704

About methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate

methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate (PubChem CID 162016704) has the molecular formula C122H178O16SSi6 and a molecular weight of 2101.33 g/mol. Its IUPAC name is methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate.

Molecular Properties

• Compound Name: methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate
• PubChem CID: 162016704
• Molecular Formula: C122H178O16SSi6
• Molecular Weight: 2101.33 g/mol
• Exact Mass: 2099.15
• IUPAC Name: methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate
• SMILES: C.C.COCOc1ccc(-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.COCOc1ccc(-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/C63H88O8SSi3.C57H82O8Si3.2CH4/c1-46(47(2)70-75(62(6,7)8,50-33-25-19-26-34-50)51-35-27-20-28-36-51)37-39-55(71-74(15,16)61(3,4)5)59-54(68-63(9,10)69-59)41-42-56(72-49-31-23-18-24-32-49)57-52(48-29-21-17-22-30-48)38-40-53(67-45-65-11)58(57)60(64)66-43-44-73(12,13)14;1-42(43(2)64-68(56(6,7)8,45-29-22-18-23-30-45)46-31-24-19-25-32-46)35-37-51(65-67(15,16)55(3,4)5)53-50(62-57(9,10)63-53)34-26-33-48-47(44-27-20-17-21-28-44)36-38-49(61-41-59-11)52(48)54(58)60-39-40-66(12,13)14;;/h17-40,46-47,54-56,59H,41-45H2,1-16H3;17-33,35-38,42-43,50-51,53H,34,39-41H2,1-16H3;2*1H4/b39-37-;33-26+,37-35-;;/t46-,47-,54+,55?,56?,59+;42-,43-,50+,51?,53+;;/m11../s1
• InChIKey: YUEXMLVWZBYNCK-TXWOJDGPSA-N
• XLogP: 30.09
• TPSA: 163.36 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.33
LogP ≤ 5	30.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate?

The IUPAC name of methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate (CID 162016704) is methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate.

What is the SMILES notation for methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate?

The canonical SMILES for methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate is C.C.COCOc1ccc(-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.COCOc1ccc(-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 methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate?

The InChIKey is YUEXMLVWZBYNCK-TXWOJDGPSA-N. The full InChI is InChI=1S/C63H88O8SSi3.C57H82O8Si3.2CH4/c1-46(47(2)70-75(62(6,7)8,50-33-25-19-26-34-50)51-35-27-20-28-36-51)37-39-55(71-74(15,16)61(3,4)5)59-54(68-63(9,10)69-59)41-42-56(72-49-31-23-18-24-32-49)57-52(48-29-21-17-22-30-48)38-40-53(67-45-65-11)58(57)60(64)66-43-44-73(12,13)14;1-42(43(2)64-68(56(6,7)8,45-29-22-18-23-30-45)46-31-24-19-25-32-46)35-37-51(65-67(15,16)55(3,4)5)53-50(62-57(9,10)63-53)34-26-33-48-47(44-27-20-17-21-28-44)36-38-49(61-41-59-11)52(48)54(58)60-39-40-66(12,13)14;;/h17-40,46-47,54-56,59H,41-45H2,1-16H3;17-33,35-38,42-43,50-51,53H,34,39-41H2,1-16H3;2*1H4/b39-37-;33-26+,37-35-;;/t46-,47-,54+,55?,56?,59+;42-,43-,50+,51?,53+;;/m11../s1.

What are the key properties of methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate?

methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate has a molecular weight of 2101.33 g/mol, XLogP of 30.09, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-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-(methoxymethoxy)-3-phenylbenzoate is sourced from PubChem (CID 162016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).