1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C128H245F3N4O29SSi6 — CID 157072144

About 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 157072144) has the molecular formula C128H245F3N4O29SSi6 and a molecular weight of 2561.94 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 157072144
• Molecular Formula: C128H245F3N4O29SSi6
• Molecular Weight: 2561.94 g/mol
• Exact Mass: 2559.61
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)[C@H](O)NS(O)(O)CC12CCC(C[C@H]1O)C2(C)C.CCC(C)(C)[C@H](O)OC1C2CC3C1O[C@H](O)C3(C#N)C2.CCC(C)(C)[C@H](O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.CCC(C)(C)[C@H](O)OC[Si](C)(C)C.CCC(C)(C)[C@H](O)OC[Si](C)(C)C.CCC(C)(C)[C@H](O)ON1C(O)C2C3CCC(C3)C2C1O.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C18H46O5Si4.C16H33NO4S.C15H23NO4.C15H19NO4.C15H27NO4.C14H22.2C10H24O2Si.C9H15F3O2.C6H12O2/c1-13-18(2,3)17(19)20-15-14-16-27(21-24(4,5)6,22-25(7,8)9)23-26(10,11)12;1-6-14(2,3)13(19)17-22(20,21)10-16-8-7-11(9-12(16)18)15(16,4)5;2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-15(2,3)14(19)20-16-12(17)10-8-5-6-9(7-8)11(10)13(16)18;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-7-10(2,3)9(11)12-8-13(4,5)6;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h17,19H,13-16H2,1-12H3;11-13,17-21H,6-10H2,1-5H3;8-13,17-18H,4-6H2,1-3H3;8-11H,4-6H2,1-3H3;8-14,17-19H,4-7H2,1-3H3;7-11H,6H2,1-5H3;2*9,11H,7-8H2,1-6H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)/t17-;11?,12-,13+,16?;8?,9?,10?,11?,12-,13+,15?;;8?,9?,10?,11?,12?,13?,14-;;2*9-;;/m111.1.11../s1
• InChIKey: ACOBINAWVMLVCW-GIERWDHNSA-N
• XLogP: 27.51
• TPSA: 504.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2561.94
LogP ≤ 5	27.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 157072144) is 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)[C@H](O)NS(O)(O)CC12CCC(C[C@H]1O)C2(C)C.CCC(C)(C)[C@H](O)OC1C2CC3C1O[C@H](O)C3(C#N)C2.CCC(C)(C)[C@H](O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.CCC(C)(C)[C@H](O)OC[Si](C)(C)C.CCC(C)(C)[C@H](O)OC[Si](C)(C)C.CCC(C)(C)[C@H](O)ON1C(O)C2C3CCC(C3)C2C1O.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is ACOBINAWVMLVCW-GIERWDHNSA-N. The full InChI is InChI=1S/C18H46O5Si4.C16H33NO4S.C15H23NO4.C15H19NO4.C15H27NO4.C14H22.2C10H24O2Si.C9H15F3O2.C6H12O2/c1-13-18(2,3)17(19)20-15-14-16-27(21-24(4,5)6,22-25(7,8)9)23-26(10,11)12;1-6-14(2,3)13(19)17-22(20,21)10-16-8-7-11(9-12(16)18)15(16,4)5;2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-15(2,3)14(19)20-16-12(17)10-8-5-6-9(7-8)11(10)13(16)18;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-7-10(2,3)9(11)12-8-13(4,5)6;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h17,19H,13-16H2,1-12H3;11-13,17-21H,6-10H2,1-5H3;8-13,17-18H,4-6H2,1-3H3;8-11H,4-6H2,1-3H3;8-14,17-19H,4-7H2,1-3H3;7-11H,6H2,1-5H3;2*9,11H,7-8H2,1-6H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)/t17-;11?,12-,13+,16?;8?,9?,10?,11?,12-,13+,15?;;8?,9?,10?,11?,12?,13?,14-;;2*9-;;/m111.1.11../s1.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2561.94 g/mol, XLogP of 27.51, 47 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2R)-1-[[dihydroxy-[[(1S)-1-hydroxy-2,2-dimethylbutyl]amino]-λ4-sulfanyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;2,2-dimethylbutanoic acid;bis((1R)-2,2-dimethyl-1-(trimethylsilylmethoxy)butan-1-ol);(1R)-2,2-dimethyl-1-[3-tris(trimethylsilyloxy)silylpropoxy]butan-1-ol;(3R,5S)-4-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-azatricyclo[5.2.1.02,6]decane-3,5-diol;(5S)-5-hydroxy-2-[(1R)-1-hydroxy-2,2-dimethylbutoxy]-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).