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

C25H33BrO2Si — CID 155932825

IUPAC(1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C25H33BrO2Si/c1-25(2,3)29(4,5)28-19-11-7-10-14-23(20-15-17-22(26)18-16-20)24(27)21-12-8-6-9-13-21/h6-18,23-24,27H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1
InChIKeyCREBOARKSVFYQN-YOMBIHHHSA-N
MW473.53 g/mol
LogP7.40
Rot. Bonds8

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

(1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol (PubChem CID 155932825) has the molecular formula C25H33BrO2Si and a molecular weight of 473.53 g/mol. Its IUPAC name is (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol
PubChem CID155932825
Molecular FormulaC25H33BrO2Si
Molecular Weight473.53 g/mol
Exact Mass472.14
IUPAC Name(1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C25H33BrO2Si/c1-25(2,3)29(4,5)28-19-11-7-10-14-23(20-15-17-22(26)18-16-20)24(27)21-12-8-6-9-13-21/h6-18,23-24,27H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1
InChIKeyCREBOARKSVFYQN-YOMBIHHHSA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 57.40
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

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1-[4-(4-Bromophenyl)phenyl]hexane-1,6-diol
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1,2-Bis(4-bromophenyl)ethane-1,2-diol
CID 301194
4,4'-Dibromobenzhydrol
CID 520429
1-(4-Bromophenyl)heptan-1-ol
CID 12603087
4'-Bromo-alpha-(phenylmethyl)[1,1'-biphenyl]-4-methanol
CID 108438
{2-[(4-Bromophenyl)dimethylsilyl]phenyl}methanol
CID 24873947
(4-Bromophenyl)(1-phenylcyclopropyl)methanol
CID 62879537
(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 11327122
(1S,2S,3S)-1-(4-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 11509335

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol?
The IUPAC name of (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol (CID 155932825) is (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol.
What is the SMILES notation for (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol?
The canonical SMILES for (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol is CC(C)(C)[Si](C)(C)OC/C=C/C=C\[C@H](c1ccc(Br)cc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol?
The InChIKey is CREBOARKSVFYQN-YOMBIHHHSA-N. The full InChI is InChI=1S/C25H33BrO2Si/c1-25(2,3)29(4,5)28-19-11-7-10-14-23(20-15-17-22(26)18-16-20)24(27)21-12-8-6-9-13-21/h6-18,23-24,27H,19H2,1-5H3/b11-7+,14-10-/t23-,24-/m1/s1.
What are the key properties of (1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol?
(1S,2R,3Z,5E)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol has a molecular weight of 473.53 g/mol, XLogP of 7.40, 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)-2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-3,5-dien-1-ol is sourced from PubChem (CID 155932825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).