[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

C22H25Cl3N4O8 — CID 11006380

About [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 11006380) has the molecular formula C22H25Cl3N4O8 and a molecular weight of 579.82 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
• PubChem CID: 11006380
• Molecular Formula: C22H25Cl3N4O8
• Molecular Weight: 579.82 g/mol
• Exact Mass: 578.07
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
• SMILES: [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H25Cl3N4O8/c1-12(30)8-9-16(32)36-18-15(11-33-10-14-6-4-3-5-7-14)35-20(37-21(26)22(23,24)25)17(28-29-27)19(18)34-13(2)31/h3-7,15,17-20,26H,8-11H2,1-2H3/b26-21+/t15-,17-,18-,19-,20?/m1/s1
• InChIKey: UNEPPVVUILZLLE-BKXUANLMSA-N
• XLogP: 4.18
• TPSA: 169.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (CID 11006380) is [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The InChIKey is UNEPPVVUILZLLE-BKXUANLMSA-N. The full InChI is InChI=1S/C22H25Cl3N4O8/c1-12(30)8-9-16(32)36-18-15(11-33-10-14-6-4-3-5-7-14)35-20(37-21(26)22(23,24)25)17(28-29-27)19(18)34-13(2)31/h3-7,15,17-20,26H,8-11H2,1-2H3/b26-21+/t15-,17-,18-,19-,20?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 579.82 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 11006380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).