(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol

C26H33F3O2Si — CID 155932824

IUPAC(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C26H33F3O2Si/c1-25(2,3)32(4,5)31-19-11-7-10-14-23(24(30)21-12-8-6-9-13-21)20-15-17-22(18-16-20)26(27,28)29/h6-18,23-24,30H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1
InChIKeyHPBNHOCOQBSPND-YOMBIHHHSA-N
MW462.63 g/mol
LogP7.66
Rot. Bonds8

About (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol

(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol (PubChem CID 155932824) has the molecular formula C26H33F3O2Si and a molecular weight of 462.63 g/mol. Its IUPAC name is (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol
PubChem CID155932824
Molecular FormulaC26H33F3O2Si
Molecular Weight462.63 g/mol
Exact Mass462.22
IUPAC Name(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C26H33F3O2Si/c1-25(2,3)32(4,5)31-19-11-7-10-14-23(24(30)21-12-8-6-9-13-21)20-15-17-22(18-16-20)26(27,28)29/h6-18,23-24,30H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1
InChIKeyHPBNHOCOQBSPND-YOMBIHHHSA-N
XLogP7.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 258897
CID 258897
CID 246552
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CID 168278822
CID 168278822
CID 168281096
CID 168281096
CID 168285849
CID 168285849
CID 168293391
CID 168293391
CID 11357716
CID 11357716
CID 49866098
CID 49866098
CID 5109986
CID 5109986
CID 294132
CID 294132
CID 49866235
CID 49866235
CID 168284921
CID 168284921

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol?
The IUPAC name of (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol (CID 155932824) is (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol.
What is the SMILES notation for (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol?
The canonical SMILES for (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol is CC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol?
The InChIKey is HPBNHOCOQBSPND-YOMBIHHHSA-N. The full InChI is InChI=1S/C26H33F3O2Si/c1-25(2,3)32(4,5)31-19-11-7-10-14-23(24(30)21-12-8-6-9-13-21)20-15-17-22(18-16-20)26(27,28)29/h6-18,23-24,30H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1.
What are the key properties of (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol?
(1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol has a molecular weight of 462.63 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3Z,5E)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-1-ol is sourced from PubChem (CID 155932824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).