[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate

C46H46F3NO8 — CID 23241395

About [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate

[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate (PubChem CID 23241395) has the molecular formula C46H46F3NO8 and a molecular weight of 797.87 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
• PubChem CID: 23241395
• Molecular Formula: C46H46F3NO8
• Molecular Weight: 797.87 g/mol
• Exact Mass: 797.32
• IUPAC Name: [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]1(COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C46H46F3NO8/c1-33(51)58-42-39(50-44(52)46(47,48)49)40(54-28-35-19-9-3-10-20-35)41(55-29-36-21-11-4-12-22-36)43(56-30-37-23-13-5-14-24-37)45(42,57-31-38-25-15-6-16-26-38)32-53-27-34-17-7-2-8-18-34/h2-26,39-43H,27-32H2,1H3,(H,50,52)/t39-,40+,41-,42+,43+,45-/m1/s1
• InChIKey: VDTNVYWVFYQPJA-XEMMMROJSA-N
• XLogP: 7.91
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?

The IUPAC name of [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate (CID 23241395) is [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate.

What is the SMILES notation for [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?

The canonical SMILES for [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate is CC(=O)O[C@H]1[C@H](NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]1(COCc1ccccc1)OCc1ccccc1.

What is the InChIKey of [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?

The InChIKey is VDTNVYWVFYQPJA-XEMMMROJSA-N. The full InChI is InChI=1S/C46H46F3NO8/c1-33(51)58-42-39(50-44(52)46(47,48)49)40(54-28-35-19-9-3-10-20-35)41(55-29-36-21-11-4-12-22-36)43(56-30-37-23-13-5-14-24-37)45(42,57-31-38-25-15-6-16-26-38)32-53-27-34-17-7-2-8-18-34/h2-26,39-43H,27-32H2,1H3,(H,50,52)/t39-,40+,41-,42+,43+,45-/m1/s1.

What are the key properties of [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?

[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate has a molecular weight of 797.87 g/mol, XLogP of 7.91, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 23241395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).