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

C24H25Cl3N4O6 — CID 102371532

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

[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 102371532) has the molecular formula C24H25Cl3N4O6 and a molecular weight of 571.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
• PubChem CID: 102371532
• Molecular Formula: C24H25Cl3N4O6
• Molecular Weight: 571.85 g/mol
• Exact Mass: 570.08
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C24H25Cl3N4O6/c1-15(32)35-20-18(14-33-12-16-8-4-2-5-9-16)36-22(37-23(28)24(25,26)27)19(30-31-29)21(20)34-13-17-10-6-3-7-11-17/h2-11,18-22,28H,12-14H2,1H3/b28-23+/t18-,19-,20-,21-,22+/m1/s1
• InChIKey: JEDGRTAQKBJJMW-KDPYJRQQSA-N
• XLogP: 5.49
• TPSA: 135.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 102371532) is [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

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

The InChIKey is JEDGRTAQKBJJMW-KDPYJRQQSA-N. The full InChI is InChI=1S/C24H25Cl3N4O6/c1-15(32)35-20-18(14-33-12-16-8-4-2-5-9-16)36-22(37-23(28)24(25,26)27)19(30-31-29)21(20)34-13-17-10-6-3-7-11-17/h2-11,18-22,28H,12-14H2,1H3/b28-23+/t18-,19-,20-,21-,22+/m1/s1.

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

[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 571.85 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 102371532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).