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

C37H52F6O3Si2 — CID 87504064

IUPAC(E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-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)c1cccc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C37H52F6O3Si2/c1-12-29(17-14-22-35(44,36(38,39)40)37(41,42)43)30-16-13-15-27(23-30)18-19-28-20-21-31(25-45-47(8,9)33(2,3)4)32(24-28)26-46-48(10,11)34(5,6)7/h13,15-17,20-21,23-24,44H,12,18-19,25-26H2,1-11H3/b29-17+
InChIKeyLQSOGYJRCHOYGC-STBIYBPSSA-N
MW714.98 g/mol
LogP11.17
Rot. Bonds11

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

(E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (PubChem CID 87504064) has the molecular formula C37H52F6O3Si2 and a molecular weight of 714.98 g/mol. Its IUPAC name is (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.

Molecular Properties

Compound Name(E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
PubChem CID87504064
Molecular FormulaC37H52F6O3Si2
Molecular Weight714.98 g/mol
Exact Mass714.34
IUPAC Name(E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-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)c1cccc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C37H52F6O3Si2/c1-12-29(17-14-22-35(44,36(38,39)40)37(41,42)43)30-16-13-15-27(23-30)18-19-28-20-21-31(25-45-47(8,9)33(2,3)4)32(24-28)26-46-48(10,11)34(5,6)7/h13,15-17,20-21,23-24,44H,12,18-19,25-26H2,1-11H3/b29-17+
InChIKeyLQSOGYJRCHOYGC-STBIYBPSSA-N
XLogP11.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The IUPAC name of (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (CID 87504064) is (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.
What is the SMILES notation for (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The canonical SMILES for (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-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)c1cccc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)c1.
What is the InChIKey of (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The InChIKey is LQSOGYJRCHOYGC-STBIYBPSSA-N. The full InChI is InChI=1S/C37H52F6O3Si2/c1-12-29(17-14-22-35(44,36(38,39)40)37(41,42)43)30-16-13-15-27(23-30)18-19-28-20-21-31(25-45-47(8,9)33(2,3)4)32(24-28)26-46-48(10,11)34(5,6)7/h13,15-17,20-21,23-24,44H,12,18-19,25-26H2,1-11H3/b29-17+.
What are the key properties of (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
(E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol has a molecular weight of 714.98 g/mol, XLogP of 11.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is sourced from PubChem (CID 87504064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).