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

C34H48F6O4SSi2 — CID 162546195

IUPAC(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
SMILESCC/C(=C\C#CC(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/C34H48F6O4SSi2/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/h14-18,20,41H,12,21,46-47H2,1-11H3/b22-14+
InChIKeyKHGOAOLQZSNQSJ-HYARGMPZSA-N
MW722.98 g/mol
LogP9.09
Rot. Bonds11

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

(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (PubChem CID 162546195) has the molecular formula C34H48F6O4SSi2 and a molecular weight of 722.98 g/mol. Its IUPAC name is (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.

Molecular Properties

Compound Name(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
PubChem CID162546195
Molecular FormulaC34H48F6O4SSi2
Molecular Weight722.98 g/mol
Exact Mass722.27
IUPAC Name(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
SMILESCC/C(=C\C#CC(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/C34H48F6O4SSi2/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/h14-18,20,41H,12,21,46-47H2,1-11H3/b22-14+
InChIKeyKHGOAOLQZSNQSJ-HYARGMPZSA-N
XLogP9.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The IUPAC name of (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (CID 162546195) is (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.
What is the SMILES notation for (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The canonical SMILES for (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is CC/C(=C\C#CC(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 (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The InChIKey is KHGOAOLQZSNQSJ-HYARGMPZSA-N. The full InChI is InChI=1S/C34H48F6O4SSi2/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/h14-18,20,41H,12,21,46-47H2,1-11H3/b22-14+.
What are the key properties of (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol has a molecular weight of 722.98 g/mol, XLogP of 9.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is sourced from PubChem (CID 162546195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).