[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate

C57H53F3O9S — CID 134499134

IUPAC[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)CC2)C(F)(F)F
InChIInChI=1S/C57H53F3O9S/c58-57(59,60)70(61,62)69-50-33-51(64-35-41-18-8-2-9-19-41)49(32-48(50)31-45-26-27-46-28-29-47(46)30-45)53-55(66-37-43-22-12-4-13-23-43)56(67-38-44-24-14-5-15-25-44)54(65-36-42-20-10-3-11-21-42)52(68-53)39-63-34-40-16-6-1-7-17-40/h1-27,30,32-33,52-56H,28-29,31,34-39H2/t52-,53+,54-,55+,56+/m1/s1
InChIKeyATGILYWXTLISKF-UQPIPOSESA-N
MW971.10 g/mol
LogP11.60
Rot. Bonds21

About [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate

[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 134499134) has the molecular formula C57H53F3O9S and a molecular weight of 971.10 g/mol. Its IUPAC name is [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID134499134
Molecular FormulaC57H53F3O9S
Molecular Weight971.10 g/mol
Exact Mass970.34
IUPAC Name[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)CC2)C(F)(F)F
InChIInChI=1S/C57H53F3O9S/c58-57(59,60)70(61,62)69-50-33-51(64-35-41-18-8-2-9-19-41)49(32-48(50)31-45-26-27-46-28-29-47(46)30-45)53-55(66-37-43-22-12-4-13-23-43)56(67-38-44-24-14-5-15-25-44)54(65-36-42-20-10-3-11-21-42)52(68-53)39-63-34-40-16-6-1-7-17-40/h1-27,30,32-33,52-56H,28-29,31,34-39H2/t52-,53+,54-,55+,56+/m1/s1
InChIKeyATGILYWXTLISKF-UQPIPOSESA-N
XLogP11.60
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.10
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate (CID 134499134) is [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)CC2)C(F)(F)F.
What is the InChIKey of [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ATGILYWXTLISKF-UQPIPOSESA-N. The full InChI is InChI=1S/C57H53F3O9S/c58-57(59,60)70(61,62)69-50-33-51(64-35-41-18-8-2-9-19-41)49(32-48(50)31-45-26-27-46-28-29-47(46)30-45)53-55(66-37-43-22-12-4-13-23-43)56(67-38-44-24-14-5-15-25-44)54(65-36-42-20-10-3-11-21-42)52(68-53)39-63-34-40-16-6-1-7-17-40/h1-27,30,32-33,52-56H,28-29,31,34-39H2/t52-,53+,54-,55+,56+/m1/s1.
What are the key properties of [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate?
[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 971.10 g/mol, XLogP of 11.60, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134499134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).