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

C35H52F3NO5Si2 — CID 14354597

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-trifluoroacetamide
SMILESC[C@@H](/C=C/[C@@H](NC(=O)C(F)(F)F)[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/C35H52F3NO5Si2/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
InChIKeyMBCQSRJOBGEJTM-DRVXNFOLSA-N
MW679.97 g/mol
LogP7.10
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-trifluoroacetamide

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 (PubChem CID 14354597) has the molecular formula C35H52F3NO5Si2 and a molecular weight of 679.97 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-trifluoroacetamide.

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-trifluoroacetamide
PubChem CID14354597
Molecular FormulaC35H52F3NO5Si2
Molecular Weight679.97 g/mol
Exact Mass679.33
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-trifluoroacetamide
SMILESC[C@@H](/C=C/[C@@H](NC(=O)C(F)(F)F)[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/C35H52F3NO5Si2/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
InChIKeyMBCQSRJOBGEJTM-DRVXNFOLSA-N
XLogP7.10
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.97
LogP ≤ 57.10
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'}

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
CID 90339286
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 170982746
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
CID 173794571
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
N-[(E,1R,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-2-enyl]-2,2,2-trifluoroacetamide
CID 10626719
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
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977
N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(diphenyl)silyl]oxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
CID 177589393
(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
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
CID 147924437
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

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-trifluoroacetamide?
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-trifluoroacetamide (CID 14354597) 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-trifluoroacetamide.
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-trifluoroacetamide?
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-trifluoroacetamide is C[C@@H](/C=C/[C@@H](NC(=O)C(F)(F)F)[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-trifluoroacetamide?
The InChIKey is MBCQSRJOBGEJTM-DRVXNFOLSA-N. The full InChI is InChI=1S/C35H52F3NO5Si2/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-trifluoroacetamide?
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 has a molecular weight of 679.97 g/mol, XLogP of 7.10, 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-trifluoroacetamide is sourced from PubChem (CID 14354597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).