methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate

C16H29FO3Si — CID 10710544

IUPACmethyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CCF
InChIInChI=1S/C16H29FO3Si/c1-16(2,3)21(5,6)20-13-7-8-14(15(18)19-4)12(11-13)9-10-17/h8,12-13H,7,9-11H2,1-6H3/t12-,13+/m0/s1
InChIKeyPYHLRBCYYOFZEV-QWHCGFSZSA-N
MW316.49 g/mol
LogP4.25
Rot. Bonds5

About methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate

methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate (PubChem CID 10710544) has the molecular formula C16H29FO3Si and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate
PubChem CID10710544
Molecular FormulaC16H29FO3Si
Molecular Weight316.49 g/mol
Exact Mass316.19
IUPAC Namemethyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CCF
InChIInChI=1S/C16H29FO3Si/c1-16(2,3)21(5,6)20-13-7-8-14(15(18)19-4)12(11-13)9-10-17/h8,12-13H,7,9-11H2,1-6H3/t12-,13+/m0/s1
InChIKeyPYHLRBCYYOFZEV-QWHCGFSZSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate (CID 10710544) is methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate is COC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CCF.
What is the InChIKey of methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate?
The InChIKey is PYHLRBCYYOFZEV-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29FO3Si/c1-16(2,3)21(5,6)20-13-7-8-14(15(18)19-4)12(11-13)9-10-17/h8,12-13H,7,9-11H2,1-6H3/t12-,13+/m0/s1.
What are the key properties of methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate?
methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 10710544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).