6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C36H56Cl3NO8 — CID 70293400

About 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 70293400) has the molecular formula C36H56Cl3NO8 and a molecular weight of 737.20 g/mol. Its IUPAC name is 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

• Compound Name: 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
• PubChem CID: 70293400
• Molecular Formula: C36H56Cl3NO8
• Molecular Weight: 737.20 g/mol
• Exact Mass: 735.31
• IUPAC Name: 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
• SMILES: CCCCCCCCCCCCC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H56Cl3NO8/c1-5-6-7-8-9-10-11-12-13-14-18-22-29(25-32(42)46-27-36(37,38)39)47-33(43)30(40-34(44)48-35(2,3)4)23-19-24-31(41)45-26-28-20-16-15-17-21-28/h15-17,20-21,29-30H,5-14,18-19,22-27H2,1-4H3,(H,40,44)/t29-,30-/m0/s1
• InChIKey: ZRNWZXVSTSWIEO-KYJUHHDHSA-N
• XLogP: 9.71
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.20
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?

The IUPAC name of 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 70293400) is 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

What is the SMILES notation for 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?

The canonical SMILES for 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CCCCCCCCCCCCC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?

The InChIKey is ZRNWZXVSTSWIEO-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H56Cl3NO8/c1-5-6-7-8-9-10-11-12-13-14-18-22-29(25-32(42)46-27-36(37,38)39)47-33(43)30(40-34(44)48-35(2,3)4)23-19-24-31(41)45-26-28-20-16-15-17-21-28/h15-17,20-21,29-30H,5-14,18-19,22-27H2,1-4H3,(H,40,44)/t29-,30-/m0/s1.

What are the key properties of 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?

6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 737.20 g/mol, XLogP of 9.71, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 70293400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).