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

C55H73N3O8 — CID 71574061

About (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 71574061) has the molecular formula C55H73N3O8 and a molecular weight of 904.20 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 71574061
• Molecular Formula: C55H73N3O8
• Molecular Weight: 904.20 g/mol
• Exact Mass: 903.54
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CCCCCCCCCCCC/C=C\[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/C55H73N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-48-50(66-55(2,3)65-48)47(57-58-56)41-63-54-53(62-40-46-34-25-18-26-35-46)52(61-39-45-32-23-17-24-33-45)51(60-38-44-30-21-16-22-31-44)49(64-54)42-59-37-43-28-19-15-20-29-43/h15-36,47-54H,4-14,37-42H2,1-3H3/b36-27-/t47-,48+,49+,50-,51-,52-,53+,54-/m0/s1
• InChIKey: FLZKOZDUJJUCBX-HSGDGXFSSA-N
• XLogP: 12.77
• TPSA: 122.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.20
LogP ≤ 5	12.77
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 71574061) is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCCCCCCCCC/C=C\[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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is FLZKOZDUJJUCBX-HSGDGXFSSA-N. The full InChI is InChI=1S/C55H73N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-48-50(66-55(2,3)65-48)47(57-58-56)41-63-54-53(62-40-46-34-25-18-26-35-46)52(61-39-45-32-23-17-24-33-45)51(60-38-44-30-21-16-22-31-44)49(64-54)42-59-37-43-28-19-15-20-29-43/h15-36,47-54H,4-14,37-42H2,1-3H3/b36-27-/t47-,48+,49+,50-,51-,52-,53+,54-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-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)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 904.20 g/mol, XLogP of 12.77, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 71574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).