1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate

C19H30F6O3Si — CID 11751245

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H30F6O3Si/c1-16(2,3)29(4,5)28-17-10-8-6-7-9-12(17)11-13(17)14(26)27-15(18(20,21)22)19(23,24)25/h12-13,15H,6-11H2,1-5H3/t12-,13-,17+/m0/s1
InChIKeySWHFQSBJUOMGEM-GDZNZVCISA-N
MW448.52 g/mol
LogP6.38
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 11751245) has the molecular formula C19H30F6O3Si and a molecular weight of 448.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
PubChem CID11751245
Molecular FormulaC19H30F6O3Si
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H30F6O3Si/c1-16(2,3)29(4,5)28-17-10-8-6-7-9-12(17)11-13(17)14(26)27-15(18(20,21)22)19(23,24)25/h12-13,15H,6-11H2,1-5H3/t12-,13-,17+/m0/s1
InChIKeySWHFQSBJUOMGEM-GDZNZVCISA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 11259427
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149881
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,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
CID 24744873
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101371468
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 (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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate?
The IUPAC name of 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) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@H]1C[C@H]2C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate?
The InChIKey is SWHFQSBJUOMGEM-GDZNZVCISA-N. The full InChI is InChI=1S/C19H30F6O3Si/c1-16(2,3)29(4,5)28-17-10-8-6-7-9-12(17)11-13(17)14(26)27-15(18(20,21)22)19(23,24)25/h12-13,15H,6-11H2,1-5H3/t12-,13-,17+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 11751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).