tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane

C29H57IO4Si2 — CID 11158058

IUPACtert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
SMILESCCCCC[C@@H](/C=C/[Si](O[C@H]1C=C[C@@H](OC(CI)OCC)C1)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO4Si2/c1-12-14-15-16-25(33-35(10,11)29(7,8)9)19-20-36(23(3)4,24(5)6)34-27-18-17-26(21-27)32-28(22-30)31-13-2/h17-20,23-28H,12-16,21-22H2,1-11H3/b20-19+/t25-,26+,27-,28?/m0/s1
InChIKeyCBWCKBUGLOEWNZ-SEZAUOBZSA-N
MW652.85 g/mol
LogP9.35
Rot. Bonds17

About tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane

tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane (PubChem CID 11158058) has the molecular formula C29H57IO4Si2 and a molecular weight of 652.85 g/mol. Its IUPAC name is tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
PubChem CID11158058
Molecular FormulaC29H57IO4Si2
Molecular Weight652.85 g/mol
Exact Mass652.28
IUPAC Nametert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
SMILESCCCCC[C@@H](/C=C/[Si](O[C@H]1C=C[C@@H](OC(CI)OCC)C1)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57IO4Si2/c1-12-14-15-16-25(33-35(10,11)29(7,8)9)19-20-36(23(3)4,24(5)6)34-27-18-17-26(21-27)32-28(22-30)31-13-2/h17-20,23-28H,12-16,21-22H2,1-11H3/b20-19+/t25-,26+,27-,28?/m0/s1
InChIKeyCBWCKBUGLOEWNZ-SEZAUOBZSA-N
XLogP9.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane (CID 11158058) is tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane is CCCCC[C@@H](/C=C/[Si](O[C@H]1C=C[C@@H](OC(CI)OCC)C1)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane?
The InChIKey is CBWCKBUGLOEWNZ-SEZAUOBZSA-N. The full InChI is InChI=1S/C29H57IO4Si2/c1-12-14-15-16-25(33-35(10,11)29(7,8)9)19-20-36(23(3)4,24(5)6)34-27-18-17-26(21-27)32-28(22-30)31-13-2/h17-20,23-28H,12-16,21-22H2,1-11H3/b20-19+/t25-,26+,27-,28?/m0/s1.
What are the key properties of tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane has a molecular weight of 652.85 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11158058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).