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

C35H52Cl3NO5Si2 — CID 14354594

IUPACN-[(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
SMILESC[C@@H](/C=C/[C@@H](NC(=O)C(Cl)(Cl)Cl)[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/C35H52Cl3NO5Si2/c1-25(44-46(33(5,6)7,26-18-14-12-15-19-26)27-20-16-13-17-21-27)22-23-28(39-31(40)35(36,37)38)30-29(42-34(8,9)43-30)24-41-45(10,11)32(2,3)4/h12-23,25,28-30H,24H2,1-11H3,(H,39,40)/b23-22+/t25-,28+,29-,30-/m0/s1
InChIKeyVVKAOMXXHPIGRQ-DRVXNFOLSA-N
MW729.33 g/mol
LogP7.90
Rot. Bonds11

About 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

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 (PubChem CID 14354594) has the molecular formula C35H52Cl3NO5Si2 and a molecular weight of 729.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID14354594
Molecular FormulaC35H52Cl3NO5Si2
Molecular Weight729.33 g/mol
Exact Mass727.24
IUPAC NameN-[(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
SMILESC[C@@H](/C=C/[C@@H](NC(=O)C(Cl)(Cl)Cl)[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/C35H52Cl3NO5Si2/c1-25(44-46(33(5,6)7,26-18-14-12-15-19-26)27-20-16-13-17-21-27)22-23-28(39-31(40)35(36,37)38)30-29(42-34(8,9)43-30)24-41-45(10,11)32(2,3)4/h12-23,25,28-30H,24H2,1-11H3,(H,39,40)/b23-22+/t25-,28+,29-,30-/m0/s1
InChIKeyVVKAOMXXHPIGRQ-DRVXNFOLSA-N
XLogP7.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.33
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(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
2,2,2-trichloroethyl N-[(E,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
CID 11331089
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
N-[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide
CID 16720902
N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide
CID 16720903
N-[(2S,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-prop-2-enoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide
CID 102169219
2,2,2-trichloroethyl N-[(Z,1S)-1-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
CID 177429815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](/C=C/[C@@H](NC(=O)C(Cl)(Cl)Cl)[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 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?
The InChIKey is VVKAOMXXHPIGRQ-DRVXNFOLSA-N. The full InChI is InChI=1S/C35H52Cl3NO5Si2/c1-25(44-46(33(5,6)7,26-18-14-12-15-19-26)27-20-16-13-17-21-27)22-23-28(39-31(40)35(36,37)38)30-29(42-34(8,9)43-30)24-41-45(10,11)32(2,3)4/h12-23,25,28-30H,24H2,1-11H3,(H,39,40)/b23-22+/t25-,28+,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 729.33 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14354594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).