methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C26H26Cl3NO8 — CID 11296236

About methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 11296236) has the molecular formula C26H26Cl3NO8 and a molecular weight of 586.85 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• PubChem CID: 11296236
• Molecular Formula: C26H26Cl3NO8
• Molecular Weight: 586.85 g/mol
• Exact Mass: 585.07
• IUPAC Name: methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• SMILES: [H]/N=C(/O[C@@H]1O[C@@H](C(=O)OC)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C26H26Cl3NO8/c1-3-14-34-18-19(35-15-16-10-6-4-7-11-16)21(36-22(31)17-12-8-5-9-13-17)24(37-20(18)23(32)33-2)38-25(30)26(27,28)29/h3-13,18-21,24,30H,1,14-15H2,2H3/b30-25+/t18-,19-,20+,21+,24-/m0/s1
• InChIKey: FUVPCCKSTLEXNJ-LIMININTSA-N
• XLogP: 4.63
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 11296236) is methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/O[C@@H]1O[C@@H](C(=O)OC)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The InChIKey is FUVPCCKSTLEXNJ-LIMININTSA-N. The full InChI is InChI=1S/C26H26Cl3NO8/c1-3-14-34-18-19(35-15-16-10-6-4-7-11-16)21(36-22(31)17-12-8-5-9-13-17)24(37-20(18)23(32)33-2)38-25(30)26(27,28)29/h3-13,18-21,24,30H,1,14-15H2,2H3/b30-25+/t18-,19-,20+,21+,24-/m0/s1.

What are the key properties of methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 586.85 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 11296236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).