[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

C28H35N3O8Si — CID 70995860

About [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (PubChem CID 70995860) has the molecular formula C28H35N3O8Si and a molecular weight of 569.69 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 70995860
• Molecular Formula: C28H35N3O8Si
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.22
• IUPAC Name: [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H35N3O8Si/c1-18(32)35-17-23-25(36-19(2)33)26(37-20(3)34)24(30-31-29)27(38-23)39-40(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17H2,1-6H3/t23?,24?,25-,26+,27+/m1/s1
• InChIKey: REQJSYJKDHKNCZ-FCZCUHCESA-N
• XLogP: 3.39
• TPSA: 146.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (CID 70995860) is [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?

The InChIKey is REQJSYJKDHKNCZ-FCZCUHCESA-N. The full InChI is InChI=1S/C28H35N3O8Si/c1-18(32)35-17-23-25(36-19(2)33)26(37-20(3)34)24(30-31-29)27(38-23)39-40(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17H2,1-6H3/t23?,24?,25-,26+,27+/m1/s1.

What are the key properties of [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?

[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 569.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70995860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).