methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C37H72F2O9Si3 — CID 161115403

IUPACmethane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC.C[Si](C)(C)CCOC(=O)C1CCC(F)C(O)C1.C[Si](C)(C)CCOC(=O)C1CCC(O)C(F)C1.C[Si](C)(C)CCOC(=O)C1CCC2OC2C1
InChIInChI=1S/2C12H23FO3Si.C12H22O3Si.CH4/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9;1-17(2,3)7-6-16-12(15)9-4-5-10(13)11(14)8-9;1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10;/h2*9-11,14H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4
InChIKeyUKGDXDXWEYQMEX-UHFFFAOYSA-N
MW783.23 g/mol
LogP7.81
Rot. Bonds12

About methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 161115403) has the molecular formula C37H72F2O9Si3 and a molecular weight of 783.23 g/mol. Its IUPAC name is methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID161115403
Molecular FormulaC37H72F2O9Si3
Molecular Weight783.23 g/mol
Exact Mass782.45
IUPAC Namemethane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC.C[Si](C)(C)CCOC(=O)C1CCC(F)C(O)C1.C[Si](C)(C)CCOC(=O)C1CCC(O)C(F)C1.C[Si](C)(C)CCOC(=O)C1CCC2OC2C1
InChIInChI=1S/2C12H23FO3Si.C12H22O3Si.CH4/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9;1-17(2,3)7-6-16-12(15)9-4-5-10(13)11(14)8-9;1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10;/h2*9-11,14H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4
InChIKeyUKGDXDXWEYQMEX-UHFFFAOYSA-N
XLogP7.81
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.23
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 161115403) is methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C.C[Si](C)(C)CCOC(=O)C1CCC(F)C(O)C1.C[Si](C)(C)CCOC(=O)C1CCC(O)C(F)C1.C[Si](C)(C)CCOC(=O)C1CCC2OC2C1.
What is the InChIKey of methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is UKGDXDXWEYQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H23FO3Si.C12H22O3Si.CH4/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9;1-17(2,3)7-6-16-12(15)9-4-5-10(13)11(14)8-9;1-16(2,3)7-6-14-12(13)9-4-5-10-11(8-9)15-10;/h2*9-11,14H,4-8H2,1-3H3;9-11H,4-8H2,1-3H3;1H4.
What are the key properties of methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 783.23 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 161115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).