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

C16H27IO2Si — CID 135006844

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C(I)=C2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IO2Si/c1-15(2,3)20(6,7)19-14-12-10(9-16(14,4)5)8-11(18)13(12)17/h10,14H,8-9H2,1-7H3
InChIKeyOVGXVASBHJRJPH-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.08
Rot. Bonds2

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

4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 135006844) has the molecular formula C16H27IO2Si and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID135006844
Molecular FormulaC16H27IO2Si
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C(I)=C2C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IO2Si/c1-15(2,3)20(6,7)19-14-12-10(9-16(14,4)5)8-11(18)13(12)17/h10,14H,8-9H2,1-7H3
InChIKeyOVGXVASBHJRJPH-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.08
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-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 135006844) is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1(C)CC2CC(=O)C(I)=C2C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is OVGXVASBHJRJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO2Si/c1-15(2,3)20(6,7)19-14-12-10(9-16(14,4)5)8-11(18)13(12)17/h10,14H,8-9H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 406.38 g/mol, XLogP of 5.08, 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-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 135006844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).