N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide

C21H30Cl3NO4Si — CID 11027427

IUPACN-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)O1
InChIInChI=1S/C21H30Cl3NO4Si/c1-20(2,3)30(4,5)28-14-16-11-12-17(25-19(26)21(22,23)24)18(29-16)27-13-15-9-7-6-8-10-15/h6-12,16-18H,13-14H2,1-5H3,(H,25,26)/t16-,17-,18-/m0/s1
InChIKeyBHBLZSJTJRCZRB-BZSNNMDCSA-N
MW494.92 g/mol
LogP5.36
Rot. Bonds7

About N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide

N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide (PubChem CID 11027427) has the molecular formula C21H30Cl3NO4Si and a molecular weight of 494.92 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide
PubChem CID11027427
Molecular FormulaC21H30Cl3NO4Si
Molecular Weight494.92 g/mol
Exact Mass493.10
IUPAC NameN-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)O1
InChIInChI=1S/C21H30Cl3NO4Si/c1-20(2,3)30(4,5)28-14-16-11-12-17(25-19(26)21(22,23)24)18(29-16)27-13-15-9-7-6-8-10-15/h6-12,16-18H,13-14H2,1-5H3,(H,25,26)/t16-,17-,18-/m0/s1
InChIKeyBHBLZSJTJRCZRB-BZSNNMDCSA-N
XLogP5.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide (CID 11027427) is N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide is CC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)O1.
What is the InChIKey of N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is BHBLZSJTJRCZRB-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H30Cl3NO4Si/c1-20(2,3)30(4,5)28-14-16-11-12-17(25-19(26)21(22,23)24)18(29-16)27-13-15-9-7-6-8-10-15/h6-12,16-18H,13-14H2,1-5H3,(H,25,26)/t16-,17-,18-/m0/s1.
What are the key properties of N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide?
N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 494.92 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylmethoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 11027427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).