[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane

C27H53ClOSiSn — CID 11307699

IUPAC[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane
SMILESC=C(Cl)/C=C/[C@H](CC(=C)C[Sn](CCCC)(CCCC)CCCC)O[Si](CC)(CC)CC
InChIInChI=1S/C15H26ClOSi.3C4H9.Sn/c1-7-18(8-2,9-3)17-15(12-13(4)5)11-10-14(6)16;3*1-3-4-2;/h10-11,15H,4-9,12H2,1-3H3;3*1,3-4H2,2H3;/b11-10+;;;;/t15-;;;;/m1..../s1
InChIKeyNISHLZBMTMOTFG-HDCGZBPBSA-N
MW575.97 g/mol
LogP10.48
Rot. Bonds20

About [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane

[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane (PubChem CID 11307699) has the molecular formula C27H53ClOSiSn and a molecular weight of 575.97 g/mol. Its IUPAC name is [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane
PubChem CID11307699
Molecular FormulaC27H53ClOSiSn
Molecular Weight575.97 g/mol
Exact Mass576.26
IUPAC Name[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane
SMILESC=C(Cl)/C=C/[C@H](CC(=C)C[Sn](CCCC)(CCCC)CCCC)O[Si](CC)(CC)CC
InChIInChI=1S/C15H26ClOSi.3C4H9.Sn/c1-7-18(8-2,9-3)17-15(12-13(4)5)11-10-14(6)16;3*1-3-4-2;/h10-11,15H,4-9,12H2,1-3H3;3*1,3-4H2,2H3;/b11-10+;;;;/t15-;;;;/m1..../s1
InChIKeyNISHLZBMTMOTFG-HDCGZBPBSA-N
XLogP10.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane?
The IUPAC name of [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane (CID 11307699) is [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane?
The canonical SMILES for [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane is C=C(Cl)/C=C/[C@H](CC(=C)C[Sn](CCCC)(CCCC)CCCC)O[Si](CC)(CC)CC.
What is the InChIKey of [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane?
The InChIKey is NISHLZBMTMOTFG-HDCGZBPBSA-N. The full InChI is InChI=1S/C15H26ClOSi.3C4H9.Sn/c1-7-18(8-2,9-3)17-15(12-13(4)5)11-10-14(6)16;3*1-3-4-2;/h10-11,15H,4-9,12H2,1-3H3;3*1,3-4H2,2H3;/b11-10+;;;;/t15-;;;;/m1..../s1.
What are the key properties of [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane?
[(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane has a molecular weight of 575.97 g/mol, XLogP of 10.48, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E)-7-chloro-2-(tributylstannylmethyl)octa-1,5,7-trien-4-yl]oxy-triethylsilane is sourced from PubChem (CID 11307699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).