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

C45H43F6NO9S — CID 23241396

IUPAC[(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate
SMILESO=C(N[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C45H43F6NO9S/c46-44(47,48)42(53)52-37-38(57-27-33-18-8-2-9-19-33)39(58-28-34-20-10-3-11-21-34)41(59-29-35-22-12-4-13-23-35)43(60-30-36-24-14-5-15-25-36,31-56-26-32-16-6-1-7-17-32)40(37)61-62(54,55)45(49,50)51/h1-25,37-41H,26-31H2,(H,52,53)/t37-,38+,39-,40+,41+,43-/m1/s1
InChIKeyVVOWBFVUTCWSHJ-KIGKKWDHSA-N
MW887.89 g/mol
LogP8.21
Rot. Bonds19

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

[(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate (PubChem CID 23241396) has the molecular formula C45H43F6NO9S and a molecular weight of 887.89 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate
PubChem CID23241396
Molecular FormulaC45H43F6NO9S
Molecular Weight887.89 g/mol
Exact Mass887.26
IUPAC Name[(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate
SMILESO=C(N[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C45H43F6NO9S/c46-44(47,48)42(53)52-37-38(57-27-33-18-8-2-9-19-33)39(58-28-34-20-10-3-11-21-34)41(59-29-35-22-12-4-13-23-35)43(60-30-36-24-14-5-15-25-36,31-56-26-32-16-6-1-7-17-32)40(37)61-62(54,55)45(49,50)51/h1-25,37-41H,26-31H2,(H,52,53)/t37-,38+,39-,40+,41+,43-/m1/s1
InChIKeyVVOWBFVUTCWSHJ-KIGKKWDHSA-N
XLogP8.21
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.89
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate (CID 23241396) is [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate is O=C(N[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate?
The InChIKey is VVOWBFVUTCWSHJ-KIGKKWDHSA-N. The full InChI is InChI=1S/C45H43F6NO9S/c46-44(47,48)42(53)52-37-38(57-27-33-18-8-2-9-19-33)39(58-28-34-20-10-3-11-21-34)41(59-29-35-22-12-4-13-23-35)43(60-30-36-24-14-5-15-25-36,31-56-26-32-16-6-1-7-17-32)40(37)61-62(54,55)45(49,50)51/h1-25,37-41H,26-31H2,(H,52,53)/t37-,38+,39-,40+,41+,43-/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate?
[(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate has a molecular weight of 887.89 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 23241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).