9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C17H25ClO2Si — CID 71282049

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H25ClO2Si/c1-17(2,3)21(4,5)20-16-8-6-7-15(19)13-10-9-12(18)11-14(13)16/h9-11,16H,6-8H2,1-5H3
InChIKeyIJMPLTUFFGIQGD-UHFFFAOYSA-N
MW324.92 g/mol
LogP5.77
Rot. Bonds2

About 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 71282049) has the molecular formula C17H25ClO2Si and a molecular weight of 324.92 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID71282049
Molecular FormulaC17H25ClO2Si
Molecular Weight324.92 g/mol
Exact Mass324.13
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H25ClO2Si/c1-17(2,3)21(4,5)20-16-8-6-7-15(19)13-10-9-12(18)11-14(13)16/h9-11,16H,6-8H2,1-5H3
InChIKeyIJMPLTUFFGIQGD-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 71282049) is 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CC(C)(C)[Si](C)(C)OC1CCCC(=O)c2ccc(Cl)cc21.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is IJMPLTUFFGIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2Si/c1-17(2,3)21(4,5)20-16-8-6-7-15(19)13-10-9-12(18)11-14(13)16/h9-11,16H,6-8H2,1-5H3.
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 324.92 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 71282049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).