5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C13H24O4Si — CID 142751990

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(C(=O)O)CC2OC21
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-10-7-8(12(14)15)6-9-11(10)16-9/h8-11H,6-7H2,1-5H3,(H,14,15)
InChIKeyYVSWVLWUYQQTHZ-UHFFFAOYSA-N
MW272.42 g/mol
LogP2.64
Rot. Bonds3

About 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 142751990) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID142751990
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(C(=O)O)CC2OC21
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-10-7-8(12(14)15)6-9-11(10)16-9/h8-11H,6-7H2,1-5H3,(H,14,15)
InChIKeyYVSWVLWUYQQTHZ-UHFFFAOYSA-N
XLogP2.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 142751990) is 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC(C)(C)[Si](C)(C)OC1CC(C(=O)O)CC2OC21.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is YVSWVLWUYQQTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-10-7-8(12(14)15)6-9-11(10)16-9/h8-11H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 272.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 142751990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).