5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol

C57H61N3O10 — CID 58627433

About 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol

5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol (PubChem CID 58627433) has the molecular formula C57H61N3O10 and a molecular weight of 948.13 g/mol. Its IUPAC name is 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol.

Molecular Properties

• Compound Name: 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol
• PubChem CID: 58627433
• Molecular Formula: C57H61N3O10
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.44
• IUPAC Name: 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol
• SMILES: C=CCOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC(COCc2ccccc2)C(O)C(OCc2ccccc2)C1N=[N+]=[N-]
• InChI: InChI=1S/C57H61N3O10/c1-2-33-63-54-52(66-37-44-27-15-6-16-28-44)51(65-36-43-25-13-5-14-26-43)53(67-38-45-29-17-7-18-30-45)55(68-39-46-31-19-8-20-32-46)56(54)70-57-48(59-60-58)50(64-35-42-23-11-4-12-24-42)49(61)47(69-57)40-62-34-41-21-9-3-10-22-41/h2-32,47-57,61H,1,33-40H2
• InChIKey: ANSJGGDRUYMJQS-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 152.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol?

The IUPAC name of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol (CID 58627433) is 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol.

What is the SMILES notation for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol?

The canonical SMILES for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol is C=CCOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC(COCc2ccccc2)C(O)C(OCc2ccccc2)C1N=[N+]=[N-].

What is the InChIKey of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol?

The InChIKey is ANSJGGDRUYMJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N3O10/c1-2-33-63-54-52(66-37-44-27-15-6-16-28-44)51(65-36-43-25-13-5-14-26-43)53(67-38-45-29-17-7-18-30-45)55(68-39-46-31-19-8-20-32-46)56(54)70-57-48(59-60-58)50(64-35-42-23-11-4-12-24-42)49(61)47(69-57)40-62-34-41-21-9-3-10-22-41/h2-32,47-57,61H,1,33-40H2.

What are the key properties of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol?

5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol has a molecular weight of 948.13 g/mol, XLogP of 9.86, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol is sourced from PubChem (CID 58627433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).