methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C28H39NO5Si — CID 11698943

IUPACmethyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)C(C/C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-19,24H,20-21H2,1-7H3,(H,29,31)/b15-14-
InChIKeyQBOLYSVFYZNNGM-PFONDFGASA-N
MW497.71 g/mol
LogP4.58
Rot. Bonds9

About methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 11698943) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID11698943
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Namemethyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)C(C/C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-19,24H,20-21H2,1-7H3,(H,29,31)/b15-14-
InChIKeyQBOLYSVFYZNNGM-PFONDFGASA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 11698943) is methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is COC(=O)C(C/C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is QBOLYSVFYZNNGM-PFONDFGASA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-19,24H,20-21H2,1-7H3,(H,29,31)/b15-14-.
What are the key properties of methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 497.71 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 11698943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).