2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C55H59N3O10 — CID 14702907

About 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 14702907) has the molecular formula C55H59N3O10 and a molecular weight of 922.09 g/mol. Its IUPAC name is 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

• Compound Name: 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
• PubChem CID: 14702907
• Molecular Formula: C55H59N3O10
• Molecular Weight: 922.09 g/mol
• Exact Mass: 921.42
• IUPAC Name: 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
• SMILES: COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2N=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C55H59N3O10/c1-59-55-53(65-37-45-30-18-7-19-31-45)52(64-36-44-28-16-6-17-29-44)50(62-34-42-24-12-4-13-25-42)47(68-55)39-66-54-48(57-58-56)51(63-35-43-26-14-5-15-27-43)49(61-33-41-22-10-3-11-23-41)46(67-54)38-60-32-40-20-8-2-9-21-40/h2-31,46-55H,32-39H2,1H3
• InChIKey: HRKQPNNXEGNRPS-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 141.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.09
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The IUPAC name of 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 14702907) is 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

What is the SMILES notation for 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The canonical SMILES for 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2N=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The InChIKey is HRKQPNNXEGNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59N3O10/c1-59-55-53(65-37-45-30-18-7-19-31-45)52(64-36-44-28-16-6-17-29-44)50(62-34-42-24-12-4-13-25-42)47(68-55)39-66-54-48(57-58-56)51(63-35-43-26-14-5-15-27-43)49(61-33-41-22-10-3-11-23-41)46(67-54)38-60-32-40-20-8-2-9-21-40/h2-31,46-55H,32-39H2,1H3.

What are the key properties of 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?

2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 922.09 g/mol, XLogP of 9.92, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 14702907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).