[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate

C38H77F3O7SSi3 — CID 102325049

IUPAC[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate
SMILESC[C@@H](CO)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H77F3O7SSi3/c1-28(27-42)25-31(4)34(48-52(18,19)37(11,12)13)30(3)22-23-32(46-50(14,15)35(5,6)7)26-33(47-51(16,17)36(8,9)10)29(2)21-20-24-45-49(43,44)38(39,40)41/h20-23,28-34,42H,24-27H2,1-19H3/b21-20+,23-22-/t28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyBXTJGWNSJFHGFD-ZWGKDASLSA-N
MW819.35 g/mol
LogP11.45
Rot. Bonds20

About [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate

[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate (PubChem CID 102325049) has the molecular formula C38H77F3O7SSi3 and a molecular weight of 819.35 g/mol. Its IUPAC name is [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate
PubChem CID102325049
Molecular FormulaC38H77F3O7SSi3
Molecular Weight819.35 g/mol
Exact Mass818.46
IUPAC Name[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate
SMILESC[C@@H](CO)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H77F3O7SSi3/c1-28(27-42)25-31(4)34(48-52(18,19)37(11,12)13)30(3)22-23-32(46-50(14,15)35(5,6)7)26-33(47-51(16,17)36(8,9)10)29(2)21-20-24-45-49(43,44)38(39,40)41/h20-23,28-34,42H,24-27H2,1-19H3/b21-20+,23-22-/t28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyBXTJGWNSJFHGFD-ZWGKDASLSA-N
XLogP11.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate?
The IUPAC name of [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate (CID 102325049) is [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate?
The canonical SMILES for [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate is C[C@@H](CO)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate?
The InChIKey is BXTJGWNSJFHGFD-ZWGKDASLSA-N. The full InChI is InChI=1S/C38H77F3O7SSi3/c1-28(27-42)25-31(4)34(48-52(18,19)37(11,12)13)30(3)22-23-32(46-50(14,15)35(5,6)7)26-33(47-51(16,17)36(8,9)10)29(2)21-20-24-45-49(43,44)38(39,40)41/h20-23,28-34,42H,24-27H2,1-19H3/b21-20+,23-22-/t28-,29+,30+,31-,32-,33+,34+/m1/s1.
What are the key properties of [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate?
[(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate has a molecular weight of 819.35 g/mol, XLogP of 11.45, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,5S,7S,8Z,10S,11R,12R,14R)-5,7,11-tris[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,10,12,14-tetramethylpentadeca-2,8-dienyl] trifluoromethanesulfonate is sourced from PubChem (CID 102325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).