2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C46H57N3O8 — CID 91344789

About 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 91344789) has the molecular formula C46H57N3O8 and a molecular weight of 779.98 g/mol. Its IUPAC name is 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 91344789
• Molecular Formula: C46H57N3O8
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.41
• IUPAC Name: 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C46H57N3O8/c1-4-5-10-27-39-41(57-46(2,3)56-39)38(48-49-47)32-54-45-44(53-31-37-25-17-9-18-26-37)43(52-30-36-23-15-8-16-24-36)42(51-29-35-21-13-7-14-22-35)40(55-45)33-50-28-34-19-11-6-12-20-34/h6-9,11-26,38-45H,4-5,10,27-33H2,1-3H3/t38-,39+,40?,41-,42?,43?,44?,45?/m0/s1
• InChIKey: JEHITOMLJHMIOQ-PTISBYMDSA-N
• XLogP: 9.48
• TPSA: 122.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	9.48
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': 'Aliphatic_long_chain', '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-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 91344789) is 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)N=[N+]=[N-].

What is the InChIKey of 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is JEHITOMLJHMIOQ-PTISBYMDSA-N. The full InChI is InChI=1S/C46H57N3O8/c1-4-5-10-27-39-41(57-46(2,3)56-39)38(48-49-47)32-54-45-44(53-31-37-25-17-9-18-26-37)43(52-30-36-23-15-8-16-24-36)42(51-29-35-21-13-7-14-22-35)40(55-45)33-50-28-34-19-11-6-12-20-34/h6-9,11-26,38-45H,4-5,10,27-33H2,1-3H3/t38-,39+,40?,41-,42?,43?,44?,45?/m0/s1.

What are the key properties of 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 779.98 g/mol, XLogP of 9.48, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 91344789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).