2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C12H22O3Si — CID 59001145

IUPAC2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H22O3Si/c1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyOYYYFJBXFLQDDC-AXFHLTTASA-N
MW242.39 g/mol
LogP2.44
Rot. Bonds4

About 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59001145) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59001145
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H22O3Si/c1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyOYYYFJBXFLQDDC-AXFHLTTASA-N
XLogP2.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate 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 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59001145) is 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C[Si](C)(C)CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1.
What is the InChIKey of 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OYYYFJBXFLQDDC-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22O3Si/c1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 242.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59001145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).