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

C27H32Cl3NO4Si — CID 102169219

About 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

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 (PubChem CID 102169219) has the molecular formula C27H32Cl3NO4Si and a molecular weight of 569.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102169219
• Molecular Formula: C27H32Cl3NO4Si
• Molecular Weight: 569.00 g/mol
• Exact Mass: 567.12
• IUPAC Name: 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
• SMILES: C=CCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C27H32Cl3NO4Si/c1-5-18-33-24-23(31-25(32)27(28,29)30)17-16-20(35-24)19-34-36(26(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-17,20,23-24H,1,18-19H2,2-4H3,(H,31,32)/t20-,23-,24-/m0/s1
• InChIKey: TYGYDQOFVDVABG-OYDLWJJNSA-N
• XLogP: 4.90
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of 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?

The InChIKey is TYGYDQOFVDVABG-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H32Cl3NO4Si/c1-5-18-33-24-23(31-25(32)27(28,29)30)17-16-20(35-24)19-34-36(26(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-17,20,23-24H,1,18-19H2,2-4H3,(H,31,32)/t20-,23-,24-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 569.00 g/mol, XLogP of 4.90, 9 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(diphenyl)silyl]oxymethyl]-2-prop-2-enoxy-3,6-dihydro-2H-pyran-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 102169219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).