tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate

C72H119IO9Si4 — CID 123170955

IUPACtert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate
SMILESCC(C)[C@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)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)c1
InChIInChI=1S/C51H78O6Si3.C21H41IO3Si/c1-37-35-39(3)46(48(52)53-33-34-58(13,14)15)41(36-37)25-24-30-44-47(55-51(11,12)54-44)45(57-59(16,17)49(5,6)7)32-31-38(2)40(4)56-60(50(8,9)10,42-26-20-18-21-27-42)43-28-22-19-23-29-43;1-15(2)16(3)11-12-18(25-26(9,10)20(4,5)6)19-17(13-14-22)23-21(7,8)24-19/h18-29,31-32,35-36,38,40,44-45,47H,30,33-34H2,1-17H3;11-12,15-19H,13-14H2,1-10H3/b25-24+,32-31-;12-11-/t38-,40+,44+,45?,47+;16-,17+,18?,19+/m11/s1
InChIKeyVWDQCXOYMIMNMH-VIVWMRBBSA-N
MW1367.98 g/mol
LogP18.84
Rot. Bonds25

About tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate

tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate (PubChem CID 123170955) has the molecular formula C72H119IO9Si4 and a molecular weight of 1367.98 g/mol. Its IUPAC name is tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate
PubChem CID123170955
Molecular FormulaC72H119IO9Si4
Molecular Weight1367.98 g/mol
Exact Mass1366.70
IUPAC Nametert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate
SMILESCC(C)[C@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)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)c1
InChIInChI=1S/C51H78O6Si3.C21H41IO3Si/c1-37-35-39(3)46(48(52)53-33-34-58(13,14)15)41(36-37)25-24-30-44-47(55-51(11,12)54-44)45(57-59(16,17)49(5,6)7)32-31-38(2)40(4)56-60(50(8,9)10,42-26-20-18-21-27-42)43-28-22-19-23-29-43;1-15(2)16(3)11-12-18(25-26(9,10)20(4,5)6)19-17(13-14-22)23-21(7,8)24-19/h18-29,31-32,35-36,38,40,44-45,47H,30,33-34H2,1-17H3;11-12,15-19H,13-14H2,1-10H3/b25-24+,32-31-;12-11-/t38-,40+,44+,45?,47+;16-,17+,18?,19+/m11/s1
InChIKeyVWDQCXOYMIMNMH-VIVWMRBBSA-N
XLogP18.84
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.98
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate?
The IUPAC name of tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate (CID 123170955) is tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate.
What is the SMILES notation for tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate?
The canonical SMILES for tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate is CC(C)[C@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)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)c1.
What is the InChIKey of tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate?
The InChIKey is VWDQCXOYMIMNMH-VIVWMRBBSA-N. The full InChI is InChI=1S/C51H78O6Si3.C21H41IO3Si/c1-37-35-39(3)46(48(52)53-33-34-58(13,14)15)41(36-37)25-24-30-44-47(55-51(11,12)54-44)45(57-59(16,17)49(5,6)7)32-31-38(2)40(4)56-60(50(8,9)10,42-26-20-18-21-27-42)43-28-22-19-23-29-43;1-15(2)16(3)11-12-18(25-26(9,10)20(4,5)6)19-17(13-14-22)23-21(7,8)24-19/h18-29,31-32,35-36,38,40,44-45,47H,30,33-34H2,1-17H3;11-12,15-19H,13-14H2,1-10H3/b25-24+,32-31-;12-11-/t38-,40+,44+,45?,47+;16-,17+,18?,19+/m11/s1.
What are the key properties of tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate?
tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate has a molecular weight of 1367.98 g/mol, XLogP of 18.84, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;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]-4,6-dimethylbenzoate is sourced from PubChem (CID 123170955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).