5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate

C61H124N4O12SSi6 — CID 161184549

IUPAC5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CO)CC(=O)OCC[Si](C)(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCS(=O)(=O)c1nnnn1-c1ccccc1.CC[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2.C16H36O3Si2.C15H34O4Si2.C11H14N4O2S/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7;1-10-14(19-21(8,9)16(2,3)4)13-15(17)18-11-12-20(5,6)7;1-15(2,3)21(7,8)19-13(12-16)11-14(17)18-9-10-20(4,5)6;1-2-3-9-18(16,17)11-12-13-14-15(11)10-7-5-4-6-8-10/h12-13,17H,10-11,14-16H2,1-9H3;14H,10-13H2,1-9H3;13,16H,9-12H2,1-8H3;4-8H,2-3,9H2,1H3/b13-12+;;;/t17-;14-;13-;/m110./s1
InChIKeyUSXIGPBHVDMZAA-BTNMJHFFSA-N
MW1306.26 g/mol
LogP15.94
Rot. Bonds31

About 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate

5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate (PubChem CID 161184549) has the molecular formula C61H124N4O12SSi6 and a molecular weight of 1306.26 g/mol. Its IUPAC name is 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate.

Molecular Properties

Compound Name5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate
PubChem CID161184549
Molecular FormulaC61H124N4O12SSi6
Molecular Weight1306.26 g/mol
Exact Mass1304.76
IUPAC Name5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CO)CC(=O)OCC[Si](C)(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCS(=O)(=O)c1nnnn1-c1ccccc1.CC[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2.C16H36O3Si2.C15H34O4Si2.C11H14N4O2S/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7;1-10-14(19-21(8,9)16(2,3)4)13-15(17)18-11-12-20(5,6)7;1-15(2,3)21(7,8)19-13(12-16)11-14(17)18-9-10-20(4,5)6;1-2-3-9-18(16,17)11-12-13-14-15(11)10-7-5-4-6-8-10/h12-13,17H,10-11,14-16H2,1-9H3;14H,10-13H2,1-9H3;13,16H,9-12H2,1-8H3;4-8H,2-3,9H2,1H3/b13-12+;;;/t17-;14-;13-;/m110./s1
InChIKeyUSXIGPBHVDMZAA-BTNMJHFFSA-N
XLogP15.94
TPSA204.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.26
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate?
The IUPAC name of 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate (CID 161184549) is 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate.
What is the SMILES notation for 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate?
The canonical SMILES for 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate is CC(C)(C)[Si](C)(C)O[C@H](CO)CC(=O)OCC[Si](C)(C)C.CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCS(=O)(=O)c1nnnn1-c1ccccc1.CC[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate?
The InChIKey is USXIGPBHVDMZAA-BTNMJHFFSA-N. The full InChI is InChI=1S/C19H40O3Si2.C16H36O3Si2.C15H34O4Si2.C11H14N4O2S/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7;1-10-14(19-21(8,9)16(2,3)4)13-15(17)18-11-12-20(5,6)7;1-15(2,3)21(7,8)19-13(12-16)11-14(17)18-9-10-20(4,5)6;1-2-3-9-18(16,17)11-12-13-14-15(11)10-7-5-4-6-8-10/h12-13,17H,10-11,14-16H2,1-9H3;14H,10-13H2,1-9H3;13,16H,9-12H2,1-8H3;4-8H,2-3,9H2,1H3/b13-12+;;;/t17-;14-;13-;/m110./s1.
What are the key properties of 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate?
5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate has a molecular weight of 1306.26 g/mol, XLogP of 15.94, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate is sourced from PubChem (CID 161184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).