3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid

C17H28O6Si — CID 155631126

IUPAC3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)oc(CO[Si](C)(C)C(C)(C)C)cc1=O
InChIInChI=1S/C17H28O6Si/c1-7-8-9-21-14-13(18)10-12(23-15(14)16(19)20)11-22-24(5,6)17(2,3)4/h10H,7-9,11H2,1-6H3,(H,19,20)
InChIKeyADZKZSQAKQUDSD-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.04
Rot. Bonds8

About 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid

3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid (PubChem CID 155631126) has the molecular formula C17H28O6Si and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid
PubChem CID155631126
Molecular FormulaC17H28O6Si
Molecular Weight356.49 g/mol
Exact Mass356.17
IUPAC Name3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)oc(CO[Si](C)(C)C(C)(C)C)cc1=O
InChIInChI=1S/C17H28O6Si/c1-7-8-9-21-14-13(18)10-12(23-15(14)16(19)20)11-22-24(5,6)17(2,3)4/h10H,7-9,11H2,1-6H3,(H,19,20)
InChIKeyADZKZSQAKQUDSD-UHFFFAOYSA-N
XLogP4.04
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid (CID 155631126) is 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid is CCCCOc1c(C(=O)O)oc(CO[Si](C)(C)C(C)(C)C)cc1=O.
What is the InChIKey of 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is ADZKZSQAKQUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6Si/c1-7-8-9-21-14-13(18)10-12(23-15(14)16(19)20)11-22-24(5,6)17(2,3)4/h10H,7-9,11H2,1-6H3,(H,19,20).
What are the key properties of 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid?
3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 356.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 155631126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).