1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate

C18H28F6O3Si — CID 101371468

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@H]1C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H28F6O3Si/c1-15(2,3)28(4,5)27-16-9-7-6-8-11(16)10-12(16)13(25)26-14(17(19,20)21)18(22,23)24/h11-12,14H,6-10H2,1-5H3/t11-,12+,16+/m0/s1
InChIKeyBDXOSVKOYLUDRG-HWWQOWPSSA-N
MW434.49 g/mol
LogP5.99
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate (PubChem CID 101371468) has the molecular formula C18H28F6O3Si and a molecular weight of 434.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
PubChem CID101371468
Molecular FormulaC18H28F6O3Si
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@H]1C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H28F6O3Si/c1-15(2,3)28(4,5)27-16-9-7-6-8-11(16)10-12(16)13(25)26-14(17(19,20)21)18(22,23)24/h11-12,14H,6-10H2,1-5H3/t11-,12+,16+/m0/s1
InChIKeyBDXOSVKOYLUDRG-HWWQOWPSSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.99
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,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-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,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,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,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101145135
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
CID 101338554
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,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 101441846

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of 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) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCC[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,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is BDXOSVKOYLUDRG-HWWQOWPSSA-N. The full InChI is InChI=1S/C18H28F6O3Si/c1-15(2,3)28(4,5)27-16-9-7-6-8-11(16)10-12(16)13(25)26-14(17(19,20)21)18(22,23)24/h11-12,14H,6-10H2,1-5H3/t11-,12+,16+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 5.99, 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,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 101371468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).