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

C34H48F6O4SSi2 — CID 20636349

IUPAC(E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H48F6O4SSi2/c1-12-24(14-13-19-32(41,33(35,36)37)34(38,39)40)29-18-17-28(45-29)23-42-27-16-15-25(21-43-46(8,9)30(2,3)4)26(20-27)22-44-47(10,11)31(5,6)7/h14-18,20,41H,12,21-23H2,1-11H3/b24-14+
InChIKeyRAULSOBEXWUDPK-ZVHZXABRSA-N
MW722.98 g/mol
LogP11.02
Rot. Bonds11

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

(E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (PubChem CID 20636349) has the molecular formula C34H48F6O4SSi2 and a molecular weight of 722.98 g/mol. Its IUPAC name is (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
PubChem CID20636349
Molecular FormulaC34H48F6O4SSi2
Molecular Weight722.98 g/mol
Exact Mass722.27
IUPAC Name(E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H48F6O4SSi2/c1-12-24(14-13-19-32(41,33(35,36)37)34(38,39)40)29-18-17-28(45-29)23-42-27-16-15-25(21-43-46(8,9)30(2,3)4)26(20-27)22-44-47(10,11)31(5,6)7/h14-18,20,41H,12,21-23H2,1-11H3/b24-14+
InChIKeyRAULSOBEXWUDPK-ZVHZXABRSA-N
XLogP11.02
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 ≤ 511.02
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'}

Analyze (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (CID 20636349) is (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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[[tert-butyl(dimethyl)silyl]oxymethyl]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[[tert-butyl(dimethyl)silyl]oxymethyl]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(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1.
What is the InChIKey of (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The InChIKey is RAULSOBEXWUDPK-ZVHZXABRSA-N. The full InChI is InChI=1S/C34H48F6O4SSi2/c1-12-24(14-13-19-32(41,33(35,36)37)34(38,39)40)29-18-17-28(45-29)23-42-27-16-15-25(21-43-46(8,9)30(2,3)4)26(20-27)22-44-47(10,11)31(5,6)7/h14-18,20,41H,12,21-23H2,1-11H3/b24-14+.
What are the key properties of (E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
(E)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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 11.02, 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[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is sourced from PubChem (CID 20636349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).