tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate

C29H39N3O8 — CID 59765613

About tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate

tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate (PubChem CID 59765613) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
• PubChem CID: 59765613
• Molecular Formula: C29H39N3O8
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.27
• IUPAC Name: tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
• SMILES: CCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H](OCC(=O)OC(C)(C)C)C1N=[N+]=[N-]
• InChI: InChI=1S/C29H39N3O8/c1-6-36-28-25(31-32-30)27(38-19-24(33)40-29(2,3)4)26(37-17-21-12-14-22(34-5)15-13-21)23(39-28)18-35-16-20-10-8-7-9-11-20/h7-15,23,25-28H,6,16-19H2,1-5H3/t23?,25?,26-,27+,28+/m0/s1
• InChIKey: NDAGCCVGLXERFG-REPUESLDSA-N
• XLogP: 4.96
• TPSA: 130.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.96
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate (CID 59765613) is tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate is CCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H](OCC(=O)OC(C)(C)C)C1N=[N+]=[N-].

What is the InChIKey of tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate?

The InChIKey is NDAGCCVGLXERFG-REPUESLDSA-N. The full InChI is InChI=1S/C29H39N3O8/c1-6-36-28-25(31-32-30)27(38-19-24(33)40-29(2,3)4)26(37-17-21-12-14-22(34-5)15-13-21)23(39-28)18-35-16-20-10-8-7-9-11-20/h7-15,23,25-28H,6,16-19H2,1-5H3/t23?,25?,26-,27+,28+/m0/s1.

What are the key properties of tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate?

tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 557.64 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 59765613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).