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

C22H34F6O6Si — CID 87605087

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCC3)C1C2
InChIInChI=1S/C22H34F6O6Si/c1-4-31-35(32-5-2,33-6-3)17-13-14-11-15(17)16(12-14)18(29)34-19(9-7-8-10-19)20(30,21(23,24)25)22(26,27)28/h14-17,30H,4-13H2,1-3H3
InChIKeyKDTCNVUDDSHCRP-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.16
Rot. Bonds10

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

[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87605087) has the molecular formula C22H34F6O6Si and a molecular weight of 536.58 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID87605087
Molecular FormulaC22H34F6O6Si
Molecular Weight536.58 g/mol
Exact Mass536.20
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCC3)C1C2
InChIInChI=1S/C22H34F6O6Si/c1-4-31-35(32-5-2,33-6-3)17-13-14-11-15(17)16(12-14)18(29)34-19(9-7-8-10-19)20(30,21(23,24)25)22(26,27)28/h14-17,30H,4-13H2,1-3H3
InChIKeyKDTCNVUDDSHCRP-UHFFFAOYSA-N
XLogP5.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (CID 87605087) is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[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-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is CCO[Si](OCC)(OCC)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-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KDTCNVUDDSHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O6Si/c1-4-31-35(32-5-2,33-6-3)17-13-14-11-15(17)16(12-14)18(29)34-19(9-7-8-10-19)20(30,21(23,24)25)22(26,27)28/h14-17,30H,4-13H2,1-3H3.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 6-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 536.58 g/mol, XLogP of 5.16, 10 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-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87605087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).