tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane

C29H60O3Si3 — CID 91866130

IUPACtert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O3Si3/c1-18-21-26(32-35(16,17)29(9,10)11)24(22-20-23-30-33(12,13)27(3,4)5)25(19-2)31-34(14,15)28(6,7)8/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1
InChIKeyUANSYTKAJWYCJS-CYXNTTPDSA-N
MW541.05 g/mol
LogP9.39
Rot. Bonds13

About tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane

tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane (PubChem CID 91866130) has the molecular formula C29H60O3Si3 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane
PubChem CID91866130
Molecular FormulaC29H60O3Si3
Molecular Weight541.05 g/mol
Exact Mass540.39
IUPAC Nametert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O3Si3/c1-18-21-26(32-35(16,17)29(9,10)11)24(22-20-23-30-33(12,13)27(3,4)5)25(19-2)31-34(14,15)28(6,7)8/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1
InChIKeyUANSYTKAJWYCJS-CYXNTTPDSA-N
XLogP9.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane (CID 91866130) is tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane is C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane?
The InChIKey is UANSYTKAJWYCJS-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H60O3Si3/c1-18-21-26(32-35(16,17)29(9,10)11)24(22-20-23-30-33(12,13)27(3,4)5)25(19-2)31-34(14,15)28(6,7)8/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1.
What are the key properties of tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane?
tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane has a molecular weight of 541.05 g/mol, XLogP of 9.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynoxy]-dimethylsilane is sourced from PubChem (CID 91866130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).