6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one

C17H28O2Si — CID 101052517

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one
SMILESCC1=C2CCCC2C(=O)CC(O[Si](C)(C)C(C)(C)C)=C1
InChIInChI=1S/C17H28O2Si/c1-12-10-13(19-20(5,6)17(2,3)4)11-16(18)15-9-7-8-14(12)15/h10,15H,7-9,11H2,1-6H3
InChIKeyXLAJKTMSKBEBDK-UHFFFAOYSA-N
MW292.50 g/mol
LogP4.98
Rot. Bonds2

About 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one

6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one (PubChem CID 101052517) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one
PubChem CID101052517
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one
SMILESCC1=C2CCCC2C(=O)CC(O[Si](C)(C)C(C)(C)C)=C1
InChIInChI=1S/C17H28O2Si/c1-12-10-13(19-20(5,6)17(2,3)4)11-16(18)15-9-7-8-14(12)15/h10,15H,7-9,11H2,1-6H3
InChIKeyXLAJKTMSKBEBDK-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.98
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 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one (CID 101052517) is 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one is CC1=C2CCCC2C(=O)CC(O[Si](C)(C)C(C)(C)C)=C1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one?
The InChIKey is XLAJKTMSKBEBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-12-10-13(19-20(5,6)17(2,3)4)11-16(18)15-9-7-8-14(12)15/h10,15H,7-9,11H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one?
6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one has a molecular weight of 292.50 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2,3,3a,5-tetrahydro-1H-azulen-4-one is sourced from PubChem (CID 101052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).