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

C27H49FO6Si2 — CID 10076087

IUPAC[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)[C@@]12C=C[C@@H](OC1=O)[C@@H](CCCF)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49FO6Si2/c1-19(15-18-31-35(8,9)25(2,3)4)32-23(29)27-16-14-21(33-24(27)30)20(13-12-17-28)22(27)34-36(10,11)26(5,6)7/h14,16,19-22H,12-13,15,17-18H2,1-11H3/t19-,20+,21+,22+,27-/m0/s1
InChIKeyLFDGIWSYIXWNGB-RUGVOOQCSA-N
MW544.85 g/mol
LogP6.57
Rot. Bonds11

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

[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 10076087) has the molecular formula C27H49FO6Si2 and a molecular weight of 544.85 g/mol. Its IUPAC name is [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Name[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID10076087
Molecular FormulaC27H49FO6Si2
Molecular Weight544.85 g/mol
Exact Mass544.31
IUPAC Name[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)[C@@]12C=C[C@@H](OC1=O)[C@@H](CCCF)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49FO6Si2/c1-19(15-18-31-35(8,9)25(2,3)4)32-23(29)27-16-14-21(33-24(27)30)20(13-12-17-28)22(27)34-36(10,11)26(5,6)7/h14,16,19-22H,12-13,15,17-18H2,1-11H3/t19-,20+,21+,22+,27-/m0/s1
InChIKeyLFDGIWSYIXWNGB-RUGVOOQCSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 10076087) is [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is C[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)[C@@]12C=C[C@@H](OC1=O)[C@@H](CCCF)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is LFDGIWSYIXWNGB-RUGVOOQCSA-N. The full InChI is InChI=1S/C27H49FO6Si2/c1-19(15-18-31-35(8,9)25(2,3)4)32-23(29)27-16-14-21(33-24(27)30)20(13-12-17-28)22(27)34-36(10,11)26(5,6)7/h14,16,19-22H,12-13,15,17-18H2,1-11H3/t19-,20+,21+,22+,27-/m0/s1.
What are the key properties of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 544.85 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 10076087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).