2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate

C21H37F3O3Si — CID 24744873

IUPAC2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
SMILESCC(C)[Si](O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C21H37F3O3Si/c1-14(2)28(15(3)4,16(5)6)27-20-11-9-7-8-10-17(20)12-18(20)19(25)26-13-21(22,23)24/h14-18H,7-13H2,1-6H3/t17-,18-,20+/m0/s1
InChIKeyOCRKBDRFXVXXPP-CMKODMSKSA-N
MW422.60 g/mol
LogP6.62
Rot. Bonds7

About 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate

2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 24744873) has the molecular formula C21H37F3O3Si and a molecular weight of 422.60 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
PubChem CID24744873
Molecular FormulaC21H37F3O3Si
Molecular Weight422.60 g/mol
Exact Mass422.25
IUPAC Name2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
SMILESCC(C)[Si](O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C21H37F3O3Si/c1-14(2)28(15(3)4,16(5)6)27-20-11-9-7-8-10-17(20)12-18(20)19(25)26-13-21(22,23)24/h14-18H,7-13H2,1-6H3/t17-,18-,20+/m0/s1
InChIKeyOCRKBDRFXVXXPP-CMKODMSKSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 11751245
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 12177251
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 12177258
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 12177261
2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101145135
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 101371470
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 101371471
2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
CID 101441844
2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 101441845
2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 101441847
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918586
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918667

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate (CID 24744873) is 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate is CC(C)[Si](O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate?
The InChIKey is OCRKBDRFXVXXPP-CMKODMSKSA-N. The full InChI is InChI=1S/C21H37F3O3Si/c1-14(2)28(15(3)4,16(5)6)27-20-11-9-7-8-10-17(20)12-18(20)19(25)26-13-21(22,23)24/h14-18H,7-13H2,1-6H3/t17-,18-,20+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate?
2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 422.60 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 24744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).