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

C48H61N3O10 — CID 25139854

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

(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 25139854) has the molecular formula C48H61N3O10 and a molecular weight of 840.03 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 25139854
• Molecular Formula: C48H61N3O10
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.44
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CCCCOCCOC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C48H61N3O10/c1-4-5-26-52-27-28-53-35-42-43(61-48(2,3)60-42)40(50-51-49)33-58-47-46(57-32-39-24-16-9-17-25-39)45(56-31-38-22-14-8-15-23-38)44(55-30-37-20-12-7-13-21-37)41(59-47)34-54-29-36-18-10-6-11-19-36/h6-25,40-47H,4-5,26-35H2,1-3H3/t40-,41+,42+,43-,44-,45-,46+,47-/m0/s1
• InChIKey: LUQJGGIVEKTZCH-BRBXNYTCSA-N
• XLogP: 8.73
• TPSA: 141.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	8.73
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': '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 (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 25139854) is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCOCCOC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-].

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

The InChIKey is LUQJGGIVEKTZCH-BRBXNYTCSA-N. The full InChI is InChI=1S/C48H61N3O10/c1-4-5-26-52-27-28-53-35-42-43(61-48(2,3)60-42)40(50-51-49)33-58-47-46(57-32-39-24-16-9-17-25-39)45(56-31-38-22-14-8-15-23-38)44(55-30-37-20-12-7-13-21-37)41(59-47)34-54-29-36-18-10-6-11-19-36/h6-25,40-47H,4-5,26-35H2,1-3H3/t40-,41+,42+,43-,44-,45-,46+,47-/m0/s1.

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

(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 840.03 g/mol, XLogP of 8.73, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 25139854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).