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

C21H24Cl3NO9 — CID 102462249

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

[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 102462249) has the molecular formula C21H24Cl3NO9 and a molecular weight of 540.78 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 102462249
• Molecular Formula: C21H24Cl3NO9
• Molecular Weight: 540.78 g/mol
• Exact Mass: 539.05
• IUPAC Name: [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/OC1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H24Cl3NO9/c1-11(26)29-10-15-16(31-12(2)27)17(30-9-14-7-5-4-6-8-14)18(32-13(3)28)19(33-15)34-20(25)21(22,23)24/h4-8,15-19,25H,9-10H2,1-3H3/b25-20+/t15-,16+,17-,18+,19?/m0/s1
• InChIKey: HYTVLVZDWTUPII-CXABDHPZSA-N
• XLogP: 3.09
• TPSA: 130.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.78
LogP ≤ 5	3.09
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 [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 102462249) is [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.

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

The InChIKey is HYTVLVZDWTUPII-CXABDHPZSA-N. The full InChI is InChI=1S/C21H24Cl3NO9/c1-11(26)29-10-15-16(31-12(2)27)17(30-9-14-7-5-4-6-8-14)18(32-13(3)28)19(33-15)34-20(25)21(22,23)24/h4-8,15-19,25H,9-10H2,1-3H3/b25-20+/t15-,16+,17-,18+,19?/m0/s1.

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

[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 540.78 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102462249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).