[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C21H23Cl3N2O8 — CID 139255487

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 139255487) has the molecular formula C21H23Cl3N2O8 and a molecular weight of 537.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 139255487
• Molecular Formula: C21H23Cl3N2O8
• Molecular Weight: 537.78 g/mol
• Exact Mass: 536.05
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H23Cl3N2O8/c1-11(27)30-10-15-17(31-12(2)28)18(32-13(3)29)16(26-9-14-7-5-4-6-8-14)19(33-15)34-20(25)21(22,23)24/h4-9,15-19,25H,10H2,1-3H3/b25-20+,26-9+/t15-,16-,17-,18-,19-/m1/s1
• InChIKey: HCANBTBXLHEOTG-OVWBSUBLSA-N
• XLogP: 2.99
• TPSA: 133.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 139255487) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is HCANBTBXLHEOTG-OVWBSUBLSA-N. The full InChI is InChI=1S/C21H23Cl3N2O8/c1-11(27)30-10-15-17(31-12(2)28)18(32-13(3)29)16(26-9-14-7-5-4-6-8-14)19(33-15)34-20(25)21(22,23)24/h4-9,15-19,25H,10H2,1-3H3/b25-20+,26-9+/t15-,16-,17-,18-,19-/m1/s1.

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

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 537.78 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylideneamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139255487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).