tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C35H53NO3Si — CID 25227661

IUPACtert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2C(CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC[C@H]21
InChIInChI=1S/C35H53NO3Si/c1-34(2,3)39-33(37)36-26-17-24-31-28(19-16-25-32(31)36)18-10-9-15-27-38-40(35(4,5)6,29-20-11-7-12-21-29)30-22-13-8-14-23-30/h7-8,11-14,20-23,28,31-32H,9-10,15-19,24-27H2,1-6H3/t28?,31-,32+/m0/s1
InChIKeyRZSYDIYOJFQVGJ-VICIGFPDSA-N
MW563.90 g/mol
LogP7.94
Rot. Bonds9

About tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 25227661) has the molecular formula C35H53NO3Si and a molecular weight of 563.90 g/mol. Its IUPAC name is tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID25227661
Molecular FormulaC35H53NO3Si
Molecular Weight563.90 g/mol
Exact Mass563.38
IUPAC Nametert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2C(CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC[C@H]21
InChIInChI=1S/C35H53NO3Si/c1-34(2,3)39-33(37)36-26-17-24-31-28(19-16-25-32(31)36)18-10-9-15-27-38-40(35(4,5)6,29-20-11-7-12-21-29)30-22-13-8-14-23-30/h7-8,11-14,20-23,28,31-32H,9-10,15-19,24-27H2,1-6H3/t28?,31-,32+/m0/s1
InChIKeyRZSYDIYOJFQVGJ-VICIGFPDSA-N
XLogP7.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.90
LogP ≤ 57.94
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'}

Analyze tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 25227661) is tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]2C(CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC[C@H]21.
What is the InChIKey of tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is RZSYDIYOJFQVGJ-VICIGFPDSA-N. The full InChI is InChI=1S/C35H53NO3Si/c1-34(2,3)39-33(37)36-26-17-24-31-28(19-16-25-32(31)36)18-10-9-15-27-38-40(35(4,5)6,29-20-11-7-12-21-29)30-22-13-8-14-23-30/h7-8,11-14,20-23,28,31-32H,9-10,15-19,24-27H2,1-6H3/t28?,31-,32+/m0/s1.
What are the key properties of tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 563.90 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 25227661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).