[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate

C41H47N3O14 — CID 25224056

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 25224056) has the molecular formula C41H47N3O14 and a molecular weight of 805.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 25224056
• Molecular Formula: C41H47N3O14
• Molecular Weight: 805.83 g/mol
• Exact Mass: 805.31
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C=O)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H47N3O14/c1-26(46)51-25-35-38(54-27(2)47)39(55-28(3)48)40(56-29(4)49)41(58-35)57-34(24-50-21-30-14-8-5-9-15-30)37(53-23-32-18-12-7-13-19-32)36(33(20-45)43-44-42)52-22-31-16-10-6-11-17-31/h5-20,33-41H,21-25H2,1-4H3/t33-,34+,35+,36+,37-,38+,39-,40+,41+/m0/s1
• InChIKey: BSGMHXPDCRGBFH-NWLVICDOSA-N
• XLogP: 4.72
• TPSA: 217.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.83
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate (CID 25224056) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C=O)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BSGMHXPDCRGBFH-NWLVICDOSA-N. The full InChI is InChI=1S/C41H47N3O14/c1-26(46)51-25-35-38(54-27(2)47)39(55-28(3)48)40(56-29(4)49)41(58-35)57-34(24-50-21-30-14-8-5-9-15-30)37(53-23-32-18-12-7-13-19-32)36(33(20-45)43-44-42)52-22-31-16-10-6-11-17-31/h5-20,33-41H,21-25H2,1-4H3/t33-,34+,35+,36+,37-,38+,39-,40+,41+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 805.83 g/mol, XLogP of 4.72, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 25224056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).