tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate

C38H61NO6Si2 — CID 14354602

IUPACtert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate
SMILESC[C@@H](/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H61NO6Si2/c1-28(45-47(37(8,9)10,29-21-17-15-18-22-29)30-23-19-16-20-24-30)25-26-31(39-34(40)44-35(2,3)4)33-32(42-38(11,12)43-33)27-41-46(13,14)36(5,6)7/h15-26,28,31-33H,27H2,1-14H3,(H,39,40)/b26-25+/t28-,31+,32-,33-/m0/s1
InChIKeyPLQRJKIHOQYZCQ-HVZKQATRSA-N
MW684.08 g/mol
LogP7.94
Rot. Bonds11

About tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate

tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate (PubChem CID 14354602) has the molecular formula C38H61NO6Si2 and a molecular weight of 684.08 g/mol. Its IUPAC name is tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate
PubChem CID14354602
Molecular FormulaC38H61NO6Si2
Molecular Weight684.08 g/mol
Exact Mass683.40
IUPAC Nametert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate
SMILESC[C@@H](/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H61NO6Si2/c1-28(45-47(37(8,9)10,29-21-17-15-18-22-29)30-23-19-16-20-24-30)25-26-31(39-34(40)44-35(2,3)4)33-32(42-38(11,12)43-33)27-41-46(13,14)36(5,6)7/h15-26,28,31-33H,27H2,1-14H3,(H,39,40)/b26-25+/t28-,31+,32-,33-/m0/s1
InChIKeyPLQRJKIHOQYZCQ-HVZKQATRSA-N
XLogP7.94
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.08
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2,2-trifluoroacetamide
CID 14354597
N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2,2-trichloroacetamide
CID 14354594
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 56926659
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920622
N-[(E,1R,4S)-1-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2,2-trifluoroacetamide
CID 23240833
(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-en-1-amine
CID 14354600
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
CID 69186485
1,5-anhydro-4-((tert-butoxycarbonyl)amino)-6-O-(tert-butyl(diphenyl)silyl)-2,3,4-trideoxy-D-erythro-hexitol
CID 86709006
tert-butyl ((2SR,3SR)-2-(((tert-butyldiphenylsilyl)oxy)methyl)tetrahydro-2H-pyran-3-yl)carbamate
CID 86709010
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 90339369
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 123949577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate (CID 14354602) is tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate is C[C@@H](/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate?
The InChIKey is PLQRJKIHOQYZCQ-HVZKQATRSA-N. The full InChI is InChI=1S/C38H61NO6Si2/c1-28(45-47(37(8,9)10,29-21-17-15-18-22-29)30-23-19-16-20-24-30)25-26-31(39-34(40)44-35(2,3)4)33-32(42-38(11,12)43-33)27-41-46(13,14)36(5,6)7/h15-26,28,31-33H,27H2,1-14H3,(H,39,40)/b26-25+/t28-,31+,32-,33-/m0/s1.
What are the key properties of tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate?
tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate has a molecular weight of 684.08 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R,4S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]carbamate is sourced from PubChem (CID 14354602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).