tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane

C26H44O3Si — CID 169104137

IUPACtert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
SMILESCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-10-12-13-14-15-16-20-23-24(28-26(6,7)27-23)21-18-17-19-22(11-2)29-30(8,9)25(3,4)5/h16,20,22-24H,10-15H2,1-9H3/b20-16+/t22-,23+,24+/m0/s1
InChIKeyRLXKJIWXYAESQS-SSONLKSESA-N
MW432.72 g/mol
LogP6.84
Rot. Bonds9

About tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane

tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane (PubChem CID 169104137) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
PubChem CID169104137
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Nametert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
SMILESCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-10-12-13-14-15-16-20-23-24(28-26(6,7)27-23)21-18-17-19-22(11-2)29-30(8,9)25(3,4)5/h16,20,22-24H,10-15H2,1-9H3/b20-16+/t22-,23+,24+/m0/s1
InChIKeyRLXKJIWXYAESQS-SSONLKSESA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.84
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-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane (CID 169104137) is tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane is CCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane?
The InChIKey is RLXKJIWXYAESQS-SSONLKSESA-N. The full InChI is InChI=1S/C26H44O3Si/c1-10-12-13-14-15-16-20-23-24(28-26(6,7)27-23)21-18-17-19-22(11-2)29-30(8,9)25(3,4)5/h16,20,22-24H,10-15H2,1-9H3/b20-16+/t22-,23+,24+/m0/s1.
What are the key properties of tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane?
tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane has a molecular weight of 432.72 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 169104137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).