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

C27H42F3NO6Si — CID 10626719

IUPACN-[(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
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)OCOCc1ccccc1
InChIInChI=1S/C27H42F3NO6Si/c1-19(34-18-33-16-20-12-10-9-11-13-20)14-15-21(31-24(32)27(28,29)30)23-22(36-26(5,6)37-23)17-35-38(7,8)25(2,3)4/h9-15,19,21-23H,16-18H2,1-8H3,(H,31,32)/b15-14+/t19-,21-,22+,23+/m1/s1
InChIKeyCVHJRFSFQNBUKZ-WJHUBRFNSA-N
MW561.71 g/mol
LogP5.71
Rot. Bonds12

About 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

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 (PubChem CID 10626719) has the molecular formula C27H42F3NO6Si and a molecular weight of 561.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID10626719
Molecular FormulaC27H42F3NO6Si
Molecular Weight561.71 g/mol
Exact Mass561.27
IUPAC NameN-[(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
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)OCOCc1ccccc1
InChIInChI=1S/C27H42F3NO6Si/c1-19(34-18-33-16-20-12-10-9-11-13-20)14-15-21(31-24(32)27(28,29)30)23-22(36-26(5,6)37-23)17-35-38(7,8)25(2,3)4/h9-15,19,21-23H,16-18H2,1-8H3,(H,31,32)/b15-14+/t19-,21-,22+,23+/m1/s1
InChIKeyCVHJRFSFQNBUKZ-WJHUBRFNSA-N
XLogP5.71
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134856810
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-6-methoxy-2-methyl-3-phenylmethoxyoxan-4-yl]acetamide
CID 88695656
2,2,2-trifluoro-N-[(2R,3R,4S,6S)-6-methoxy-2-methyl-3-phenylmethoxyoxan-4-yl]acetamide
CID 88695658
TBDMS(-6)GlcNAc3Ac4F(a)-O-Bn
CID 162454419
1-[[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-phenylmethoxypropan-2-ol
CID 11546658
benzyl N-[(4R,5S,6S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]carbamate
CID 60194958
N-[(2R,3S,4R,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide
CID 135014250
[3,5-Diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4278278
TfaNH(-3d)[Bn(-4)]L-Oli(b)-O-TBDMS
CID 10694733
TfaNH(-2d)[Bn(-3)][Bn(-5)]b-D-Araf
CID 11122761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCOCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CVHJRFSFQNBUKZ-WJHUBRFNSA-N. The full InChI is InChI=1S/C27H42F3NO6Si/c1-19(34-18-33-16-20-12-10-9-11-13-20)14-15-21(31-24(32)27(28,29)30)23-22(36-26(5,6)37-23)17-35-38(7,8)25(2,3)4/h9-15,19,21-23H,16-18H2,1-8H3,(H,31,32)/b15-14+/t19-,21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.71 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10626719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).