[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane

C28H54O3Si2 — CID 57042673

IUPAC[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
SMILESCC=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-12-26(17-15-23(2)3)24(4)14-13-20-28(5)27(31-33(9,10)11)18-16-25(22-29-28)19-21-30-32(6,7)8/h12,15,19,24,27H,13-14,16-18,20-22H2,1-11H3/t24?,27-,28+/m1/s1
InChIKeyFYQHQBBTSBFVAO-OTJOWVLVSA-N
MW494.91 g/mol
LogP8.66
Rot. Bonds12

About [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane

[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane (PubChem CID 57042673) has the molecular formula C28H54O3Si2 and a molecular weight of 494.91 g/mol. Its IUPAC name is [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
PubChem CID57042673
Molecular FormulaC28H54O3Si2
Molecular Weight494.91 g/mol
Exact Mass494.36
IUPAC Name[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
SMILESCC=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-12-26(17-15-23(2)3)24(4)14-13-20-28(5)27(31-33(9,10)11)18-16-25(22-29-28)19-21-30-32(6,7)8/h12,15,19,24,27H,13-14,16-18,20-22H2,1-11H3/t24?,27-,28+/m1/s1
InChIKeyFYQHQBBTSBFVAO-OTJOWVLVSA-N
XLogP8.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane (CID 57042673) is [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane is CC=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The InChIKey is FYQHQBBTSBFVAO-OTJOWVLVSA-N. The full InChI is InChI=1S/C28H54O3Si2/c1-12-26(17-15-23(2)3)24(4)14-13-20-28(5)27(31-33(9,10)11)18-16-25(22-29-28)19-21-30-32(6,7)8/h12,15,19,24,27H,13-14,16-18,20-22H2,1-11H3/t24?,27-,28+/m1/s1.
What are the key properties of [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
[(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane has a molecular weight of 494.91 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(5-ethylidene-4,8-dimethylnon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 57042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).