[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate

C70H75F3O12S — CID 90294875

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C70H75F3O12S/c1-2-62(77-43-54-27-11-3-12-28-54)66(81-47-58-35-19-7-20-36-58)67(82-48-59-37-21-8-22-38-59)63(78-44-55-29-13-4-14-30-55)51-76-52-64(79-45-56-31-15-5-16-32-56)68(83-49-60-39-23-9-24-40-60)69(84-50-61-41-25-10-26-42-61)65(53-85-86(74,75)70(71,72)73)80-46-57-33-17-6-18-34-57/h3-42,62-69H,2,43-53H2,1H3/t62-,63-,64-,65-,66-,67-,68-,69-/m1/s1
InChIKeyOHCDXNZINLNTDD-MWMBTRFQSA-N
MW1197.42 g/mol
LogP13.96
Rot. Bonds38

About [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate

[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate (PubChem CID 90294875) has the molecular formula C70H75F3O12S and a molecular weight of 1197.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate
PubChem CID90294875
Molecular FormulaC70H75F3O12S
Molecular Weight1197.42 g/mol
Exact Mass1196.49
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C70H75F3O12S/c1-2-62(77-43-54-27-11-3-12-28-54)66(81-47-58-35-19-7-20-36-58)67(82-48-59-37-21-8-22-38-59)63(78-44-55-29-13-4-14-30-55)51-76-52-64(79-45-56-31-15-5-16-32-56)68(83-49-60-39-23-9-24-40-60)69(84-50-61-41-25-10-26-42-61)65(53-85-86(74,75)70(71,72)73)80-46-57-33-17-6-18-34-57/h3-42,62-69H,2,43-53H2,1H3/t62-,63-,64-,65-,66-,67-,68-,69-/m1/s1
InChIKeyOHCDXNZINLNTDD-MWMBTRFQSA-N
XLogP13.96
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.42
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate (CID 90294875) is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate is CC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate?
The InChIKey is OHCDXNZINLNTDD-MWMBTRFQSA-N. The full InChI is InChI=1S/C70H75F3O12S/c1-2-62(77-43-54-27-11-3-12-28-54)66(81-47-58-35-19-7-20-36-58)67(82-48-59-37-21-8-22-38-59)63(78-44-55-29-13-4-14-30-55)51-76-52-64(79-45-56-31-15-5-16-32-56)68(83-49-60-39-23-9-24-40-60)69(84-50-61-41-25-10-26-42-61)65(53-85-86(74,75)70(71,72)73)80-46-57-33-17-6-18-34-57/h3-42,62-69H,2,43-53H2,1H3/t62-,63-,64-,65-,66-,67-,68-,69-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate?
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate has a molecular weight of 1197.42 g/mol, XLogP of 13.96, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptoxy]hexyl] trifluoromethanesulfonate is sourced from PubChem (CID 90294875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).