N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide

C24H30F3NO6Si — CID 171126171

About N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 171126171) has the molecular formula C24H30F3NO6Si and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 171126171
• Molecular Formula: C24H30F3NO6Si
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30F3NO6Si/c1-23(2,3)35(15-10-6-4-7-11-15,16-12-8-5-9-13-16)33-14-17-19(29)20(30)18(21(31)34-17)28-22(32)24(25,26)27/h4-13,17-21,29-31H,14H2,1-3H3,(H,28,32)/t17-,18-,19-,20-,21+/m1/s1
• InChIKey: ZMMCILRIUYLRDM-ONUIULTDSA-N
• XLogP: 1.05
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide (CID 171126171) is N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](OC[C@H]1O[C@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is ZMMCILRIUYLRDM-ONUIULTDSA-N. The full InChI is InChI=1S/C24H30F3NO6Si/c1-23(2,3)35(15-10-6-4-7-11-15,16-12-8-5-9-13-16)33-14-17-19(29)20(30)18(21(31)34-17)28-22(32)24(25,26)27/h4-13,17-21,29-31H,14H2,1-3H3,(H,28,32)/t17-,18-,19-,20-,21+/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 513.59 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171126171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).