methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

C26H33FO3Si — CID 166484621

IUPACmethyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCOC(=O)C1(F)CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21
InChIInChI=1S/C26H33FO3Si/c1-25(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-20-17-19-15-16-26(27,23(19)18-20)24(28)29-4/h5-14,19-20,23H,15-18H2,1-4H3
InChIKeyJKEGAIVMKTZTDF-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.63
Rot. Bonds5

About methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate

methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (PubChem CID 166484621) has the molecular formula C26H33FO3Si and a molecular weight of 440.63 g/mol. Its IUPAC name is methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
PubChem CID166484621
Molecular FormulaC26H33FO3Si
Molecular Weight440.63 g/mol
Exact Mass440.22
IUPAC Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
SMILESCOC(=O)C1(F)CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21
InChIInChI=1S/C26H33FO3Si/c1-25(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-20-17-19-15-16-26(27,23(19)18-20)24(28)29-4/h5-14,19-20,23H,15-18H2,1-4H3
InChIKeyJKEGAIVMKTZTDF-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.63
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 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate (CID 166484621) is methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is COC(=O)C1(F)CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21.
What is the InChIKey of methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
The InChIKey is JKEGAIVMKTZTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO3Si/c1-25(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-20-17-19-15-16-26(27,23(19)18-20)24(28)29-4/h5-14,19-20,23H,15-18H2,1-4H3.
What are the key properties of methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate?
methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate has a molecular weight of 440.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(diphenyl)silyl]oxy-1-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate is sourced from PubChem (CID 166484621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).