(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

C34H50F6O4SSi2 — CID 162546180

IUPAC(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[SiH2]C(C)(C)C)c(C(C)(C)O[SiH2]C(C)(C)C)c2)s1
InChIInChI=1S/C34H50F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21,46-47H2,1-11H3/b19-13+,22-14+
InChIKeyJMHIWSMZEXSBMT-QTLAEQSKSA-N
MW725.00 g/mol
LogP9.64
Rot. Bonds13

About (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (PubChem CID 162546180) has the molecular formula C34H50F6O4SSi2 and a molecular weight of 725.00 g/mol. Its IUPAC name is (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
PubChem CID162546180
Molecular FormulaC34H50F6O4SSi2
Molecular Weight725.00 g/mol
Exact Mass724.29
IUPAC Name(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[SiH2]C(C)(C)C)c(C(C)(C)O[SiH2]C(C)(C)C)c2)s1
InChIInChI=1S/C34H50F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21,46-47H2,1-11H3/b19-13+,22-14+
InChIKeyJMHIWSMZEXSBMT-QTLAEQSKSA-N
XLogP9.64
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.00
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (CID 162546180) is (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[SiH2]C(C)(C)C)c(C(C)(C)O[SiH2]C(C)(C)C)c2)s1.
What is the InChIKey of (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The InChIKey is JMHIWSMZEXSBMT-QTLAEQSKSA-N. The full InChI is InChI=1S/C34H50F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21,46-47H2,1-11H3/b19-13+,22-14+.
What are the key properties of (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol has a molecular weight of 725.00 g/mol, XLogP of 9.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is sourced from PubChem (CID 162546180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).