[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane

C21H35IO3Si — CID 10863899

IUPAC[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1CC2C/C(=C\CCCCOC3CCCCO3)CC2=C1I
InChIInChI=1S/C21H35IO3Si/c1-26(2,3)25-19-15-17-13-16(14-18(17)21(19)22)9-5-4-7-11-23-20-10-6-8-12-24-20/h9,17,19-20H,4-8,10-15H2,1-3H3/b16-9+
InChIKeyGILFYCSSVRJKLD-CXUHLZMHSA-N
MW490.50 g/mol
LogP6.35
Rot. Bonds8

About [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane

[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane (PubChem CID 10863899) has the molecular formula C21H35IO3Si and a molecular weight of 490.50 g/mol. Its IUPAC name is [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane
PubChem CID10863899
Molecular FormulaC21H35IO3Si
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1CC2C/C(=C\CCCCOC3CCCCO3)CC2=C1I
InChIInChI=1S/C21H35IO3Si/c1-26(2,3)25-19-15-17-13-16(14-18(17)21(19)22)9-5-4-7-11-23-20-10-6-8-12-24-20/h9,17,19-20H,4-8,10-15H2,1-3H3/b16-9+
InChIKeyGILFYCSSVRJKLD-CXUHLZMHSA-N
XLogP6.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-({[(2E,6S)-9-Iodo-2,6-dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-2-nonenyl]oxy}methoxy)ethyl](trimethyl)silane
CID 117070176
2-[[(E)-9-iodo-2,6-dimethyl-8-(oxan-2-yloxy)non-2-enoxy]methoxy]ethyl-trimethylsilane
CID 173952375
bromozinc(1+);trimethyl-[[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-1,2,3,3a,4,6-hexahydropentalen-1-id-2-yl]oxy]silane
CID 10929294
trimethyl-[[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy]silane
CID 10929295
tert-butyl-dimethyl-[(E)-1-[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-2-trimethylsilyloxy-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]oct-1-en-3-yl]oxysilane
CID 11006551
bromozinc(1+);trimethyl-[[(5E)-5-[5-(oxan-2-yloxy)pentylidene]-1,2,3,3a,4,6-hexahydropentalen-1-id-2-yl]oxy]silane
CID 15971379
2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771930
2-[[(E,6S,8R)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771931
2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2S)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771932
2-[[(E,6S,8R)-9-iodo-2,6-dimethyl-8-[(2S)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771933

Frequently Asked Questions

What is the IUPAC name of [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane?
The IUPAC name of [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane (CID 10863899) is [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane is C[Si](C)(C)OC1CC2C/C(=C\CCCCOC3CCCCO3)CC2=C1I.
What is the InChIKey of [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane?
The InChIKey is GILFYCSSVRJKLD-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H35IO3Si/c1-26(2,3)25-19-15-17-13-16(14-18(17)21(19)22)9-5-4-7-11-23-20-10-6-8-12-24-20/h9,17,19-20H,4-8,10-15H2,1-3H3/b16-9+.
What are the key properties of [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane?
[(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane has a molecular weight of 490.50 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-3-iodo-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 10863899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).