tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane

C33H64O3Si3 — CID 18598961

IUPACtert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
SMILESCCC#CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@@H]1/C=C/CC(C)(CCCC)O[Si](C)(C)C
InChIInChI=1S/C33H64O3Si3/c1-15-20-23-28-29(24-22-26-33(9,25-21-16-2)36-37(10,11)12)31(35-39(17-3,18-4)19-5)27-30(28)34-38(13,14)32(6,7)8/h22,24,29,31H,15-19,21,25-27H2,1-14H3/b24-22+/t29-,31-,33?/m1/s1
InChIKeyCTYZUDWYSWTHKW-QUCXWHFRSA-N
MW593.13 g/mol
LogP10.83
Rot. Bonds15

About tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane

tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane (PubChem CID 18598961) has the molecular formula C33H64O3Si3 and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
PubChem CID18598961
Molecular FormulaC33H64O3Si3
Molecular Weight593.13 g/mol
Exact Mass592.42
IUPAC Nametert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
SMILESCCC#CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@@H]1/C=C/CC(C)(CCCC)O[Si](C)(C)C
InChIInChI=1S/C33H64O3Si3/c1-15-20-23-28-29(24-22-26-33(9,25-21-16-2)36-37(10,11)12)31(35-39(17-3,18-4)19-5)27-30(28)34-38(13,14)32(6,7)8/h22,24,29,31H,15-19,21,25-27H2,1-14H3/b24-22+/t29-,31-,33?/m1/s1
InChIKeyCTYZUDWYSWTHKW-QUCXWHFRSA-N
XLogP10.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane (CID 18598961) is tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane is CCC#CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@@H]1/C=C/CC(C)(CCCC)O[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The InChIKey is CTYZUDWYSWTHKW-QUCXWHFRSA-N. The full InChI is InChI=1S/C33H64O3Si3/c1-15-20-23-28-29(24-22-26-33(9,25-21-16-2)36-37(10,11)12)31(35-39(17-3,18-4)19-5)27-30(28)34-38(13,14)32(6,7)8/h22,24,29,31H,15-19,21,25-27H2,1-14H3/b24-22+/t29-,31-,33?/m1/s1.
What are the key properties of tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane has a molecular weight of 593.13 g/mol, XLogP of 10.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 18598961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).