[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

C36H36I2N4O10 — CID 102170171

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 102170171) has the molecular formula C36H36I2N4O10 and a molecular weight of 938.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 102170171
• Molecular Formula: C36H36I2N4O10
• Molecular Weight: 938.51 g/mol
• Exact Mass: 938.05
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(COCc3ccc(N(c4ccc(I)cc4)c4ccc(I)cc4)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C36H36I2N4O10/c1-21(43)48-20-32-33(49-22(2)44)34(50-23(3)45)35(51-24(4)46)36(52-32)41-17-28(39-40-41)19-47-18-25-5-11-29(12-6-25)42(30-13-7-26(37)8-14-30)31-15-9-27(38)10-16-31/h5-17,32-36H,18-20H2,1-4H3/t32-,33+,34+,35-,36-/m1/s1
• InChIKey: LXRCXMXAYBXWGE-FGZSBDNFSA-N
• XLogP: 5.93
• TPSA: 157.61 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.51
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 102170171) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(COCc3ccc(N(c4ccc(I)cc4)c4ccc(I)cc4)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is LXRCXMXAYBXWGE-FGZSBDNFSA-N. The full InChI is InChI=1S/C36H36I2N4O10/c1-21(43)48-20-32-33(49-22(2)44)34(50-23(3)45)35(51-24(4)46)36(52-32)41-17-28(39-40-41)19-47-18-25-5-11-29(12-6-25)42(30-13-7-26(37)8-14-30)31-15-9-27(38)10-16-31/h5-17,32-36H,18-20H2,1-4H3/t32-,33+,34+,35-,36-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 938.51 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102170171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).