methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C19H31FO5Si — CID 10318005

IUPACmethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCF)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31FO5Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1
InChIKeyRPTWUUSVVXUQAH-YGTYGHESSA-N
MW386.54 g/mol
LogP3.79
Rot. Bonds7

About methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 10318005) has the molecular formula C19H31FO5Si and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID10318005
Molecular FormulaC19H31FO5Si
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Namemethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCF)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31FO5Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1
InChIKeyRPTWUUSVVXUQAH-YGTYGHESSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 10318005) is methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCF)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is RPTWUUSVVXUQAH-YGTYGHESSA-N. The full InChI is InChI=1S/C19H31FO5Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-fluorobutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 10318005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).