[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate

C19H28F6O6Si — CID 87604916

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[Si](OC)(OC)C1CC2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCC3)C1C2
InChIInChI=1S/C19H28F6O6Si/c1-28-32(29-2,30-3)14-10-11-8-12(14)13(9-11)15(26)31-16(6-4-5-7-16)17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3
InChIKeyZSWVSJDTCANBOH-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.99
Rot. Bonds7

About [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate

[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87604916) has the molecular formula C19H28F6O6Si and a molecular weight of 494.50 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID87604916
Molecular FormulaC19H28F6O6Si
Molecular Weight494.50 g/mol
Exact Mass494.16
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[Si](OC)(OC)C1CC2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCC3)C1C2
InChIInChI=1S/C19H28F6O6Si/c1-28-32(29-2,30-3)14-10-11-8-12(14)13(9-11)15(26)31-16(6-4-5-7-16)17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3
InChIKeyZSWVSJDTCANBOH-UHFFFAOYSA-N
XLogP3.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (CID 87604916) is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is CO[Si](OC)(OC)C1CC2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCC3)C1C2.
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZSWVSJDTCANBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O6Si/c1-28-32(29-2,30-3)14-10-11-8-12(14)13(9-11)15(26)31-16(6-4-5-7-16)17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-trimethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87604916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).