2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol

C22H37BrO2Si — CID 177414675

IUPAC2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br
InChIInChI=1S/C22H37BrO2Si/c1-16-10-9-12-21(5,6)18(16)11-13-22(24)15-17(14-19(22)23)25-26(7,8)20(2,3)4/h10-11,13-14,17-18,24H,9,12,15H2,1-8H3/b13-11+
InChIKeyGTPGOGJRONLKKX-ACCUITESSA-N
MW441.53 g/mol
LogP6.73
Rot. Bonds4

About 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol

2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol (PubChem CID 177414675) has the molecular formula C22H37BrO2Si and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol
PubChem CID177414675
Molecular FormulaC22H37BrO2Si
Molecular Weight441.53 g/mol
Exact Mass440.17
IUPAC Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br
InChIInChI=1S/C22H37BrO2Si/c1-16-10-9-12-21(5,6)18(16)11-13-22(24)15-17(14-19(22)23)25-26(7,8)20(2,3)4/h10-11,13-14,17-18,24H,9,12,15H2,1-8H3/b13-11+
InChIKeyGTPGOGJRONLKKX-ACCUITESSA-N
XLogP6.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol?
The IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol (CID 177414675) is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol.
What is the SMILES notation for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol?
The canonical SMILES for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol is CC1=CCCC(C)(C)C1/C=C/C1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br.
What is the InChIKey of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol?
The InChIKey is GTPGOGJRONLKKX-ACCUITESSA-N. The full InChI is InChI=1S/C22H37BrO2Si/c1-16-10-9-12-21(5,6)18(16)11-13-22(24)15-17(14-19(22)23)25-26(7,8)20(2,3)4/h10-11,13-14,17-18,24H,9,12,15H2,1-8H3/b13-11+.
What are the key properties of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol?
2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol has a molecular weight of 441.53 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 177414675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).