2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol

C39H73BrO3Si2Sn — CID 139763901

IUPAC2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
SMILESCCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC
InChIInChI=1S/C27H46BrO3Si2.3C4H9.Sn/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7;3*1-3-4-2;/h19,22-23,29H,13-15,18,20-21H2,2-11H3;3*1,3-4H2,2H3;
InChIKeyAZWHUZLCKUIISJ-UHFFFAOYSA-N
MW844.80 g/mol
LogP12.38
Rot. Bonds19

About 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol

2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol (PubChem CID 139763901) has the molecular formula C39H73BrO3Si2Sn and a molecular weight of 844.80 g/mol. Its IUPAC name is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
PubChem CID139763901
Molecular FormulaC39H73BrO3Si2Sn
Molecular Weight844.80 g/mol
Exact Mass844.33
IUPAC Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
SMILESCCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC
InChIInChI=1S/C27H46BrO3Si2.3C4H9.Sn/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7;3*1-3-4-2;/h19,22-23,29H,13-15,18,20-21H2,2-11H3;3*1,3-4H2,2H3;
InChIKeyAZWHUZLCKUIISJ-UHFFFAOYSA-N
XLogP12.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.80
LogP ≤ 512.38
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'}

Analyze 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol with MolForge

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Related Compounds

2-Bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
CID 14985555
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclopent-2-en-1-ol
CID 15109376
2-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-7-triethylsilyloxy-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulen-3a-ol
CID 15233711
2-Bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol
CID 139755709
2-Bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
CID 139763900
2-Bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139763903
2-Bromo-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 177454774

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol (CID 139763901) is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol.
What is the SMILES notation for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The canonical SMILES for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol is CCCC[Sn](C#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC)(CCCC)CCCC.
What is the InChIKey of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The InChIKey is AZWHUZLCKUIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46BrO3Si2.3C4H9.Sn/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7;3*1-3-4-2;/h19,22-23,29H,13-15,18,20-21H2,2-11H3;3*1,3-4H2,2H3;.
What are the key properties of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol has a molecular weight of 844.80 g/mol, XLogP of 12.38, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 139763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).