N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide

C22H36Cl3NO4Si — CID 10768102

IUPACN-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H36Cl3NO4Si/c1-10-21(26-18(27)22(23,24)25)15(16-13-28-20(6,7)29-16)11-14(2)12-17(21)30-31(8,9)19(3,4)5/h10,12,15-17H,1,11,13H2,2-9H3,(H,26,27)/t15-,16-,17+,21-/m1/s1
InChIKeyYBUZHFHFPXMPHW-PZTGFMGMSA-N
MW512.98 g/mol
LogP5.91
Rot. Bonds5

About N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide

N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide (PubChem CID 10768102) has the molecular formula C22H36Cl3NO4Si and a molecular weight of 512.98 g/mol. Its IUPAC name is N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide
PubChem CID10768102
Molecular FormulaC22H36Cl3NO4Si
Molecular Weight512.98 g/mol
Exact Mass511.15
IUPAC NameN-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H36Cl3NO4Si/c1-10-21(26-18(27)22(23,24)25)15(16-13-28-20(6,7)29-16)11-14(2)12-17(21)30-31(8,9)19(3,4)5/h10,12,15-17H,1,11,13H2,2-9H3,(H,26,27)/t15-,16-,17+,21-/m1/s1
InChIKeyYBUZHFHFPXMPHW-PZTGFMGMSA-N
XLogP5.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide
CID 134832797
2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11038485
N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
CID 132559996
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
[(2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-yl] acetate
CID 101029047
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 139188011
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
CID 102257066
2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11169870
2,2,2-trichloro-N-[(1S,3S,5R,6S,7R,8S,9S,10S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,8,9,10-tetrahydroxy-9-(hydroxymethyl)-2,4-dioxatricyclo[3.3.1.13,7]decan-7-yl]acetamide
CID 101419235
[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 102475781

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide (CID 10768102) is N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide is C=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide?
The InChIKey is YBUZHFHFPXMPHW-PZTGFMGMSA-N. The full InChI is InChI=1S/C22H36Cl3NO4Si/c1-10-21(26-18(27)22(23,24)25)15(16-13-28-20(6,7)29-16)11-14(2)12-17(21)30-31(8,9)19(3,4)5/h10,12,15-17H,1,11,13H2,2-9H3,(H,26,27)/t15-,16-,17+,21-/m1/s1.
What are the key properties of N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide?
N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide has a molecular weight of 512.98 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 10768102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).