2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol

C41H77BrO3Si2Sn — CID 139755709

IUPAC2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol
SMILESCCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(CCO[Si](CC)(CC)CC)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC
InChIInChI=1S/C29H50BrO3Si2.3C4H9.Sn/c1-10-28(8,9)24-26(33-35(14-5,15-6)16-7)18-17-20-29(31)23-25(22-27(29)30)19-21-32-34(11-2,12-3)13-4;3*1-3-4-2;/h22,25-26,31H,11-16,19-21,23-24H2,2-9H3;3*1,3-4H2,2H3;
InChIKeyDIGRJIRVGBIIDN-UHFFFAOYSA-N
MW872.85 g/mol
LogP13.02
Rot. Bonds24

About 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol

2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol (PubChem CID 139755709) has the molecular formula C41H77BrO3Si2Sn and a molecular weight of 872.85 g/mol. Its IUPAC name is 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol
PubChem CID139755709
Molecular FormulaC41H77BrO3Si2Sn
Molecular Weight872.85 g/mol
Exact Mass872.36
IUPAC Name2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol
SMILESCCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(CCO[Si](CC)(CC)CC)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC
InChIInChI=1S/C29H50BrO3Si2.3C4H9.Sn/c1-10-28(8,9)24-26(33-35(14-5,15-6)16-7)18-17-20-29(31)23-25(22-27(29)30)19-21-32-34(11-2,12-3)13-4;3*1-3-4-2;/h22,25-26,31H,11-16,19-21,23-24H2,2-9H3;3*1,3-4H2,2H3;
InChIKeyDIGRJIRVGBIIDN-UHFFFAOYSA-N
XLogP13.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.85
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol?
The IUPAC name of 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol (CID 139755709) is 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol.
What is the SMILES notation for 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol?
The canonical SMILES for 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol is CCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(CCO[Si](CC)(CC)CC)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC.
What is the InChIKey of 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol?
The InChIKey is DIGRJIRVGBIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50BrO3Si2.3C4H9.Sn/c1-10-28(8,9)24-26(33-35(14-5,15-6)16-7)18-17-20-29(31)23-25(22-27(29)30)19-21-32-34(11-2,12-3)13-4;3*1-3-4-2;/h22,25-26,31H,11-16,19-21,23-24H2,2-9H3;3*1,3-4H2,2H3;.
What are the key properties of 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol?
2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol has a molecular weight of 872.85 g/mol, XLogP of 13.02, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 139755709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).