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

C31H28Cl3NO9 — CID 11585555

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

[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 11585555) has the molecular formula C31H28Cl3NO9 and a molecular weight of 664.92 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• PubChem CID: 11585555
• Molecular Formula: C31H28Cl3NO9
• Molecular Weight: 664.92 g/mol
• Exact Mass: 663.08
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C31H28Cl3NO9/c1-19(36)40-26-25(43-28(38)22-15-9-4-10-16-22)24(42-27(37)21-13-7-3-8-14-21)23(18-39-17-20-11-5-2-6-12-20)41-29(26)44-30(35)31(32,33)34/h2-16,23-26,29,35H,17-18H2,1H3/b35-30+/t23-,24-,25+,26+,29-/m1/s1
• InChIKey: BBRONCFLAUBEAI-AWFSJPDHSA-N
• XLogP: 5.68
• TPSA: 130.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.92
LogP ≤ 5	5.68
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,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 11585555) is [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl.

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

The InChIKey is BBRONCFLAUBEAI-AWFSJPDHSA-N. The full InChI is InChI=1S/C31H28Cl3NO9/c1-19(36)40-26-25(43-28(38)22-15-9-4-10-16-22)24(42-27(37)21-13-7-3-8-14-21)23(18-39-17-20-11-5-2-6-12-20)41-29(26)44-30(35)31(32,33)34/h2-16,23-26,29,35H,17-18H2,1H3/b35-30+/t23-,24-,25+,26+,29-/m1/s1.

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

[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 664.92 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11585555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).