[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate

C14H26O3Si — CID 10978542

IUPAC[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H26O3Si/c1-11(15)16-12-7-9-13(10-8-12)17-18(5,6)14(2,3)4/h7,9,12-13H,8,10H2,1-6H3/t12-,13+/m1/s1
InChIKeyYIIMZVNLROPICW-OLZOCXBDSA-N
MW270.44 g/mol
LogP3.66
Rot. Bonds3

About [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate

[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate (PubChem CID 10978542) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
PubChem CID10978542
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H26O3Si/c1-11(15)16-12-7-9-13(10-8-12)17-18(5,6)14(2,3)4/h7,9,12-13H,8,10H2,1-6H3/t12-,13+/m1/s1
InChIKeyYIIMZVNLROPICW-OLZOCXBDSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate (CID 10978542) is [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate?
The InChIKey is YIIMZVNLROPICW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-11(15)16-12-7-9-13(10-8-12)17-18(5,6)14(2,3)4/h7,9,12-13H,8,10H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate?
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate has a molecular weight of 270.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10978542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).