[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane

C29H41NOSi — CID 11510637

IUPAC[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane
SMILESC[C@@H]1CC[C@@H](/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2CCC[C@@H]12
InChIInChI=1S/C29H41NOSi/c1-24-20-21-25(30-22-13-19-28(24)30)14-11-12-23-31-32(29(2,3)4,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-11,14-18,24-25,28H,12-13,19-23H2,1-4H3/b14-11+/t24-,25-,28+/m1/s1
InChIKeyCPMQMVBOPIXMOB-LHUAGFRYSA-N
MW447.74 g/mol
LogP5.77
Rot. Bonds7

About [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane

[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane (PubChem CID 11510637) has the molecular formula C29H41NOSi and a molecular weight of 447.74 g/mol. Its IUPAC name is [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane
PubChem CID11510637
Molecular FormulaC29H41NOSi
Molecular Weight447.74 g/mol
Exact Mass447.30
IUPAC Name[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane
SMILESC[C@@H]1CC[C@@H](/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2CCC[C@@H]12
InChIInChI=1S/C29H41NOSi/c1-24-20-21-25(30-22-13-19-28(24)30)14-11-12-23-31-32(29(2,3)4,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-11,14-18,24-25,28H,12-13,19-23H2,1-4H3/b14-11+/t24-,25-,28+/m1/s1
InChIKeyCPMQMVBOPIXMOB-LHUAGFRYSA-N
XLogP5.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]methoxy-tert-butyl-diphenylsilane
CID 102297276
[(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy-tert-butyl-diphenylsilane
CID 134864911
(6Z,8S,8aS)-6-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10895879
[(2S,3Z)-3-[(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11767016
CID 10593205
CID 10593205
CID 10594250
CID 10594250
[(Z)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane
CID 57338309
[(E)-4-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane
CID 101384940
CID 136748390
CID 136748390
CID 177446435
CID 177446435
CID 177633064
CID 177633064

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane (CID 11510637) is [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane is C[C@@H]1CC[C@@H](/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2CCC[C@@H]12.
What is the InChIKey of [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane?
The InChIKey is CPMQMVBOPIXMOB-LHUAGFRYSA-N. The full InChI is InChI=1S/C29H41NOSi/c1-24-20-21-25(30-22-13-19-28(24)30)14-11-12-23-31-32(29(2,3)4,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-11,14-18,24-25,28H,12-13,19-23H2,1-4H3/b14-11+/t24-,25-,28+/m1/s1.
What are the key properties of [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane?
[(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane has a molecular weight of 447.74 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(5S,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]but-3-enoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11510637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).