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

C54H73N3O9 — CID 25139986

About (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 25139986) has the molecular formula C54H73N3O9 and a molecular weight of 908.19 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 25139986
• Molecular Formula: C54H73N3O9
• Molecular Weight: 908.19 g/mol
• Exact Mass: 907.53
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CCCCCCCCCCCCOC[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/C54H73N3O9/c1-4-5-6-7-8-9-10-11-12-25-34-58-41-48-49(66-54(2,3)65-48)46(56-57-55)39-63-53-52(62-38-45-32-23-16-24-33-45)51(61-37-44-30-21-15-22-31-44)50(60-36-43-28-19-14-20-29-43)47(64-53)40-59-35-42-26-17-13-18-27-42/h13-24,26-33,46-53H,4-12,25,34-41H2,1-3H3/t46-,47+,48+,49-,50-,51-,52+,53-/m0/s1
• InChIKey: SPRACKMECJLVNO-MLWCHMEISA-N
• XLogP: 11.84
• TPSA: 131.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.19
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 25139986) is (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCOC[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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is SPRACKMECJLVNO-MLWCHMEISA-N. The full InChI is InChI=1S/C54H73N3O9/c1-4-5-6-7-8-9-10-11-12-25-34-58-41-48-49(66-54(2,3)65-48)46(56-57-55)39-63-53-52(62-38-45-32-23-16-24-33-45)51(61-37-44-30-21-15-22-31-44)50(60-36-43-28-19-14-20-29-43)47(64-53)40-59-35-42-26-17-13-18-27-42/h13-24,26-33,46-53H,4-12,25,34-41H2,1-3H3/t46-,47+,48+,49-,50-,51-,52+,53-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 908.19 g/mol, XLogP of 11.84, 31 rotatable bonds, 0 hydrogen bond donors, and 10 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-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 25139986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).