[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate

C25H41NO6Si2 — CID 11295127

IUPAC[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41NO6Si2/c1-13-21(31-33(9,10)24(3,4)5)22(32-34(11,12)25(6,7)8)18(2)30-23(27)19-14-16-20(17-15-19)26(28)29/h1,14-18,21-22H,2-12H3/t18-,21-,22+/m0/s1
InChIKeyNNSMHDZRCXENDZ-YUXAGFNASA-N
MW507.78 g/mol
LogP6.55
Rot. Bonds9

About [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate

[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate (PubChem CID 11295127) has the molecular formula C25H41NO6Si2 and a molecular weight of 507.78 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate
PubChem CID11295127
Molecular FormulaC25H41NO6Si2
Molecular Weight507.78 g/mol
Exact Mass507.25
IUPAC Name[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41NO6Si2/c1-13-21(31-33(9,10)24(3,4)5)22(32-34(11,12)25(6,7)8)18(2)30-23(27)19-14-16-20(17-15-19)26(28)29/h1,14-18,21-22H,2-12H3/t18-,21-,22+/m0/s1
InChIKeyNNSMHDZRCXENDZ-YUXAGFNASA-N
XLogP6.55
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate with MolForge

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Related Compounds

3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
butan-2-yl 4-nitrobenzoate
CID 591695
trimethylsilyl 4-nitrobenzoate
CID 12579305
pentan-3-yl 4-nitrobenzoate
CID 91720901
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 11144169
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate (CID 11295127) is [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate?
The InChIKey is NNSMHDZRCXENDZ-YUXAGFNASA-N. The full InChI is InChI=1S/C25H41NO6Si2/c1-13-21(31-33(9,10)24(3,4)5)22(32-34(11,12)25(6,7)8)18(2)30-23(27)19-14-16-20(17-15-19)26(28)29/h1,14-18,21-22H,2-12H3/t18-,21-,22+/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate?
[(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate has a molecular weight of 507.78 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 11295127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).