[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C30H40F3NO7SeSi — CID 134856810

About [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 134856810) has the molecular formula C30H40F3NO7SeSi and a molecular weight of 690.69 g/mol. Its IUPAC name is [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• PubChem CID: 134856810
• Molecular Formula: C30H40F3NO7SeSi
• Molecular Weight: 690.69 g/mol
• Exact Mass: 691.17
• IUPAC Name: [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C(C[Se]c2ccccc2)O[C@@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)C(F)(F)F)C1OCOCc1ccccc1
• InChI: InChI=1S/C30H40F3NO7SeSi/c1-20(35)39-25-23(18-42-22-15-11-8-12-16-22)40-27(41-43(5,6)29(2,3)4)24(34-28(36)30(31,32)33)26(25)38-19-37-17-21-13-9-7-10-14-21/h7-16,23-27H,17-19H2,1-6H3,(H,34,36)/t23?,24?,25-,26?,27+/m1/s1
• InChIKey: FELSWCUDFGNCRX-OWNWXFJWSA-N
• XLogP: 4.72
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The IUPAC name of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 134856810) is [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

What is the SMILES notation for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The canonical SMILES for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1C(C[Se]c2ccccc2)O[C@@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)C(F)(F)F)C1OCOCc1ccccc1.

What is the InChIKey of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The InChIKey is FELSWCUDFGNCRX-OWNWXFJWSA-N. The full InChI is InChI=1S/C30H40F3NO7SeSi/c1-20(35)39-25-23(18-42-22-15-11-8-12-16-22)40-27(41-43(5,6)29(2,3)4)24(34-28(36)30(31,32)33)26(25)38-19-37-17-21-13-9-7-10-14-21/h7-16,23-27H,17-19H2,1-6H3,(H,34,36)/t23?,24?,25-,26?,27+/m1/s1.

What are the key properties of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 690.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 134856810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).