(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol

C26H37N3O5Si — CID 57012633

About (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 57012633) has the molecular formula C26H37N3O5Si and a molecular weight of 499.68 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
• PubChem CID: 57012633
• Molecular Formula: C26H37N3O5Si
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(O)O[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C26H37N3O5Si/c1-26(2,3)35(4,5)34-23-21(18-31-16-19-12-8-6-9-13-19)33-25(30)22(28-29-27)24(23)32-17-20-14-10-7-11-15-20/h6-15,21-25,30H,16-18H2,1-5H3/t21-,22-,23-,24-,25?/m1/s1
• InChIKey: NCHNFJBSCPFHEL-MSEXXDKFSA-N
• XLogP: 5.58
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?

The IUPAC name of (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol (CID 57012633) is (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol.

What is the SMILES notation for (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?

The canonical SMILES for (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(O)O[C@@H]1COCc1ccccc1.

What is the InChIKey of (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?

The InChIKey is NCHNFJBSCPFHEL-MSEXXDKFSA-N. The full InChI is InChI=1S/C26H37N3O5Si/c1-26(2,3)35(4,5)34-23-21(18-31-16-19-12-8-6-9-13-19)33-25(30)22(28-29-27)24(23)32-17-20-14-10-7-11-15-20/h6-15,21-25,30H,16-18H2,1-5H3/t21-,22-,23-,24-,25?/m1/s1.

What are the key properties of (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?

(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 499.68 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 57012633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).