12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one

C41H78O6Si3 — CID 154272446

IUPAC12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)OC(CCCC1OC1CCC=CC=CC1CC=CCCCCCCC(=O)O1)(O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C41H78O6Si3/c1-10-48(11-2,12-3)45-41(46-49(13-4,14-5)15-6,47-50(16-7,17-8)18-9)36-30-34-39-38(44-39)33-28-25-24-27-32-37-31-26-22-20-19-21-23-29-35-40(42)43-37/h22,24-27,32,37-39H,10-21,23,28-31,33-36H2,1-9H3
InChIKeyIWGFPRKJXKOOFB-UHFFFAOYSA-N
MW751.33 g/mol
LogP12.75
Rot. Bonds24

About 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one

12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one (PubChem CID 154272446) has the molecular formula C41H78O6Si3 and a molecular weight of 751.33 g/mol. Its IUPAC name is 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one
PubChem CID154272446
Molecular FormulaC41H78O6Si3
Molecular Weight751.33 g/mol
Exact Mass750.51
IUPAC Name12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)OC(CCCC1OC1CCC=CC=CC1CC=CCCCCCCC(=O)O1)(O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C41H78O6Si3/c1-10-48(11-2,12-3)45-41(46-49(13-4,14-5)15-6,47-50(16-7,17-8)18-9)36-30-34-39-38(44-39)33-28-25-24-27-32-37-31-26-22-20-19-21-23-29-35-40(42)43-37/h22,24-27,32,37-39H,10-21,23,28-31,33-36H2,1-9H3
InChIKeyIWGFPRKJXKOOFB-UHFFFAOYSA-N
XLogP12.75
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.33
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one (CID 154272446) is 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one is CC[Si](CC)(CC)OC(CCCC1OC1CCC=CC=CC1CC=CCCCCCCC(=O)O1)(O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one?
The InChIKey is IWGFPRKJXKOOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78O6Si3/c1-10-48(11-2,12-3)45-41(46-49(13-4,14-5)15-6,47-50(16-7,17-8)18-9)36-30-34-39-38(44-39)33-28-25-24-27-32-37-31-26-22-20-19-21-23-29-35-40(42)43-37/h22,24-27,32,37-39H,10-21,23,28-31,33-36H2,1-9H3.
What are the key properties of 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one?
12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one has a molecular weight of 751.33 g/mol, XLogP of 12.75, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 154272446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).