[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate

C28H37N3O7Si — CID 10875362

About [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate

[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate (PubChem CID 10875362) has the molecular formula C28H37N3O7Si and a molecular weight of 555.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate
• PubChem CID: 10875362
• Molecular Formula: C28H37N3O7Si
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate
• SMILES: CO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C28H37N3O7Si/c1-19(32)16-17-23(33)38-26-24(30-31-29)27(35-5)37-22(25(26)34)18-36-39(28(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-27,34H,16-18H2,1-5H3/t22-,24-,25-,26-,27-/m1/s1
• InChIKey: FWCASJVZEBMACE-FZTDQTOTSA-N
• XLogP: 3.26
• TPSA: 140.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate (CID 10875362) is [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate is CO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate?

The InChIKey is FWCASJVZEBMACE-FZTDQTOTSA-N. The full InChI is InChI=1S/C28H37N3O7Si/c1-19(32)16-17-23(33)38-26-24(30-31-29)27(35-5)37-22(25(26)34)18-36-39(28(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-27,34H,16-18H2,1-5H3/t22-,24-,25-,26-,27-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate?

[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate has a molecular weight of 555.70 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 10875362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).