4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C14H23IO2Si — CID 135006683

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C(I)=C21
InChIInChI=1S/C14H23IO2Si/c1-14(2,3)18(4,5)17-11-7-6-9-8-10(16)13(15)12(9)11/h9,11H,6-8H2,1-5H3
InChIKeyGAAFFPGZHBZROG-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.45
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one

4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 135006683) has the molecular formula C14H23IO2Si and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID135006683
Molecular FormulaC14H23IO2Si
Molecular Weight378.33 g/mol
Exact Mass378.05
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C(I)=C21
InChIInChI=1S/C14H23IO2Si/c1-14(2,3)18(4,5)17-11-7-6-9-8-10(16)13(15)12(9)11/h9,11H,6-8H2,1-5H3
InChIKeyGAAFFPGZHBZROG-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 135006683) is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OC1CCC2CC(=O)C(I)=C21.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is GAAFFPGZHBZROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IO2Si/c1-14(2,3)18(4,5)17-11-7-6-9-8-10(16)13(15)12(9)11/h9,11H,6-8H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 378.33 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 135006683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).