2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one

C22H33IO2Si — CID 10005555

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one
SMILESCC1=CCC(CC(O[Si](C)(C)C(C)(C)C)c2ccccc2I)C(=O)CC1
InChIInChI=1S/C22H33IO2Si/c1-16-11-13-17(20(24)14-12-16)15-21(18-9-7-8-10-19(18)23)25-26(5,6)22(2,3)4/h7-11,17,21H,12-15H2,1-6H3
InChIKeyLOQZXJRMCXAAID-UHFFFAOYSA-N
MW484.49 g/mol
LogP7.06
Rot. Bonds5

About 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one

2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one (PubChem CID 10005555) has the molecular formula C22H33IO2Si and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one
PubChem CID10005555
Molecular FormulaC22H33IO2Si
Molecular Weight484.49 g/mol
Exact Mass484.13
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one
SMILESCC1=CCC(CC(O[Si](C)(C)C(C)(C)C)c2ccccc2I)C(=O)CC1
InChIInChI=1S/C22H33IO2Si/c1-16-11-13-17(20(24)14-12-16)15-21(18-9-7-8-10-19(18)23)25-26(5,6)22(2,3)4/h7-11,17,21H,12-15H2,1-6H3
InChIKeyLOQZXJRMCXAAID-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one (CID 10005555) is 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one is CC1=CCC(CC(O[Si](C)(C)C(C)(C)C)c2ccccc2I)C(=O)CC1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one?
The InChIKey is LOQZXJRMCXAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33IO2Si/c1-16-11-13-17(20(24)14-12-16)15-21(18-9-7-8-10-19(18)23)25-26(5,6)22(2,3)4/h7-11,17,21H,12-15H2,1-6H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one?
2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one has a molecular weight of 484.49 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-iodophenyl)ethyl]-5-methylcyclohept-4-en-1-one is sourced from PubChem (CID 10005555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).