tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane

C25H45ClO4Si2 — CID 11605764

IUPACtert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane
SMILESCCOC(C#C/C=C1\C(Cl)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C25H45ClO4Si2/c1-13-27-22(28-14-2)17-15-16-19-20(26)18-21(29-31(9,10)24(3,4)5)23(19)30-32(11,12)25(6,7)8/h16,18,21-23H,13-14H2,1-12H3/b19-16+/t21-,23-/m1/s1
InChIKeyVZSZKRIHQJEVEW-BLQJKXSGSA-N
MW501.26 g/mol
LogP7.23
Rot. Bonds8

About tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane (PubChem CID 11605764) has the molecular formula C25H45ClO4Si2 and a molecular weight of 501.26 g/mol. Its IUPAC name is tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane
PubChem CID11605764
Molecular FormulaC25H45ClO4Si2
Molecular Weight501.26 g/mol
Exact Mass500.25
IUPAC Nametert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane
SMILESCCOC(C#C/C=C1\C(Cl)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C25H45ClO4Si2/c1-13-27-22(28-14-2)17-15-16-19-20(26)18-21(29-31(9,10)24(3,4)5)23(19)30-32(11,12)25(6,7)8/h16,18,21-23H,13-14H2,1-12H3/b19-16+/t21-,23-/m1/s1
InChIKeyVZSZKRIHQJEVEW-BLQJKXSGSA-N
XLogP7.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-prop-2-ynylidenecyclopent-3-en-1-yl]oxy-dimethylsilane
CID 11589381

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane (CID 11605764) is tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane is CCOC(C#C/C=C1\C(Cl)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)OCC.
What is the InChIKey of tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The InChIKey is VZSZKRIHQJEVEW-BLQJKXSGSA-N. The full InChI is InChI=1S/C25H45ClO4Si2/c1-13-27-22(28-14-2)17-15-16-19-20(26)18-21(29-31(9,10)24(3,4)5)23(19)30-32(11,12)25(6,7)8/h16,18,21-23H,13-14H2,1-12H3/b19-16+/t21-,23-/m1/s1.
What are the key properties of tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane has a molecular weight of 501.26 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-(4,4-diethoxybut-2-ynylidene)cyclopent-3-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 11605764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).