2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate

C25H45NO3Si — CID 10646554

IUPAC2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)C[C@H](CCCCCC)N2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H45NO3Si/c1-6-8-10-11-14-21-20-23(27)22-15-12-13-17-25(22,16-9-7-2)26(21)24(28)29-18-19-30(3,4)5/h7,21-22H,2,6,8-20H2,1,3-5H3/t21-,22+,25-/m0/s1
InChIKeyKGYIRZOBWPQXAY-FBLLAGFSSA-N
MW435.73 g/mol
LogP6.97
Rot. Bonds11

About 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate

2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate (PubChem CID 10646554) has the molecular formula C25H45NO3Si and a molecular weight of 435.73 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
PubChem CID10646554
Molecular FormulaC25H45NO3Si
Molecular Weight435.73 g/mol
Exact Mass435.32
IUPAC Name2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)C[C@H](CCCCCC)N2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H45NO3Si/c1-6-8-10-11-14-21-20-23(27)22-15-12-13-17-25(22,16-9-7-2)26(21)24(28)29-18-19-30(3,4)5/h7,21-22H,2,6,8-20H2,1,3-5H3/t21-,22+,25-/m0/s1
InChIKeyKGYIRZOBWPQXAY-FBLLAGFSSA-N
XLogP6.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 56.97
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate (CID 10646554) is 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate is C=CCC[C@]12CCCC[C@@H]1C(=O)C[C@H](CCCCCC)N2C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The InChIKey is KGYIRZOBWPQXAY-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H45NO3Si/c1-6-8-10-11-14-21-20-23(27)22-15-12-13-17-25(22,16-9-7-2)26(21)24(28)29-18-19-30(3,4)5/h7,21-22H,2,6,8-20H2,1,3-5H3/t21-,22+,25-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate has a molecular weight of 435.73 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10646554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).