benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate

C20H26Cl3NO9 — CID 71155331

About benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate

benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate (PubChem CID 71155331) has the molecular formula C20H26Cl3NO9 and a molecular weight of 530.79 g/mol. Its IUPAC name is benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
• PubChem CID: 71155331
• Molecular Formula: C20H26Cl3NO9
• Molecular Weight: 530.79 g/mol
• Exact Mass: 529.07
• IUPAC Name: benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
• SMILES: CC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H26Cl3NO9/c1-11(17(28)30-9-12-5-3-2-4-6-12)8-31-18-14(16(27)15(26)13(7-25)33-18)24-19(29)32-10-20(21,22)23/h2-6,11,13-16,18,25-27H,7-10H2,1H3,(H,24,29)/t11?,13?,14?,15-,16-,18-/m1/s1
• InChIKey: OIQHMEUGPVJYGD-FCWRRFNZSA-N
• XLogP: 1.29
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?

The IUPAC name of benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate (CID 71155331) is benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate.

What is the SMILES notation for benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?

The canonical SMILES for benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate is CC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?

The InChIKey is OIQHMEUGPVJYGD-FCWRRFNZSA-N. The full InChI is InChI=1S/C20H26Cl3NO9/c1-11(17(28)30-9-12-5-3-2-4-6-12)8-31-18-14(16(27)15(26)13(7-25)33-18)24-19(29)32-10-20(21,22)23/h2-6,11,13-16,18,25-27H,7-10H2,1H3,(H,24,29)/t11?,13?,14?,15-,16-,18-/m1/s1.

What are the key properties of benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?

benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate has a molecular weight of 530.79 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 71155331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).