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

C34H50F6O4SSi2 — CID 91384603

IUPAC6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCCC(=CC=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/C34H50F6O4SSi2/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/h13-20,41H,12,21-23H2,1-11H3
InChIKeyWHDDRIFVBPBIOJ-UHFFFAOYSA-N
MW725.00 g/mol
LogP11.58
Rot. Bonds13

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

6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (PubChem CID 91384603) has the molecular formula C34H50F6O4SSi2 and a molecular weight of 725.00 g/mol. Its IUPAC name is 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.

Molecular Properties

Compound Name6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
PubChem CID91384603
Molecular FormulaC34H50F6O4SSi2
Molecular Weight725.00 g/mol
Exact Mass724.29
IUPAC Name6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCCC(=CC=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/C34H50F6O4SSi2/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/h13-20,41H,12,21-23H2,1-11H3
InChIKeyWHDDRIFVBPBIOJ-UHFFFAOYSA-N
XLogP11.58
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 ≤ 511.58
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 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The IUPAC name of 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (CID 91384603) is 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.
What is the SMILES notation for 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The canonical SMILES for 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is CCC(=CC=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 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The InChIKey is WHDDRIFVBPBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F6O4SSi2/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/h13-20,41H,12,21-23H2,1-11H3.
What are the key properties of 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]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 11.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is sourced from PubChem (CID 91384603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).