[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate

C17H28O3Si — CID 134900313

IUPAC[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1
InChIInChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12-13H,7-10H2,1-6H3
InChIKeyYAAQXEFXNKOTPA-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.89
Rot. Bonds3

About [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate

[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate (PubChem CID 134900313) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate
PubChem CID134900313
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1
InChIInChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12-13H,7-10H2,1-6H3
InChIKeyYAAQXEFXNKOTPA-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The IUPAC name of [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate (CID 134900313) is [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate.
What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate is CC(=O)OCC1CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1.
What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The InChIKey is YAAQXEFXNKOTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12-13H,7-10H2,1-6H3.
What are the key properties of [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate?
[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate has a molecular weight of 308.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate is sourced from PubChem (CID 134900313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).