[(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate

C27H33N3O7Si — CID 140765703

About [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate

[(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate (PubChem CID 140765703) has the molecular formula C27H33N3O7Si and a molecular weight of 539.66 g/mol. Its IUPAC name is [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate.

Molecular Properties

• Compound Name: [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate
• PubChem CID: 140765703
• Molecular Formula: C27H33N3O7Si
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.21
• IUPAC Name: [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate
• SMILES: CC(C)(C)[Si](C)(C)OC1OC2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)C(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C27H33N3O7Si/c1-27(2,3)38(4,5)37-26-20(29-30-28)23(35-24(32)21(31)17-12-8-6-9-13-17)22-19(34-26)16-33-25(36-22)18-14-10-7-11-15-18/h6-15,19-20,22-23,25-26H,16H2,1-5H3/t19?,20-,22+,23+,25?,26?/m0/s1
• InChIKey: DRGYPTQTFOYKJH-YWAQEPIKSA-N
• XLogP: 5.32
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate?

The IUPAC name of [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate (CID 140765703) is [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate.

What is the SMILES notation for [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate?

The canonical SMILES for [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate is CC(C)(C)[Si](C)(C)OC1OC2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)C(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate?

The InChIKey is DRGYPTQTFOYKJH-YWAQEPIKSA-N. The full InChI is InChI=1S/C27H33N3O7Si/c1-27(2,3)38(4,5)37-26-20(29-30-28)23(35-24(32)21(31)17-12-8-6-9-13-17)22-19(34-26)16-33-25(36-22)18-14-10-7-11-15-18/h6-15,19-20,22-23,25-26H,16H2,1-5H3/t19?,20-,22+,23+,25?,26?/m0/s1.

What are the key properties of [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate?

[(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate has a molecular weight of 539.66 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 140765703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).