2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate

C15H15F3I2O2 — CID 99844938

IUPAC2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC[C@]12[C@@H]3[C@H](I)[C@@H]4[C@H]5C[C@@H]([C@H]([C@H]53)[C@@H]1I)[C@H]42)C(F)(F)F
InChIInChI=1S/C15H15F3I2O2/c16-15(17,18)13(21)22-2-1-14-9-5-3-4-6(7(5)12(14)20)10(14)11(19)8(4)9/h4-12H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11+,12-,14-/m0/s1
InChIKeyOXVNOXDFMIGYPX-LTMTZYOVSA-N
MW538.09 g/mol
LogP3.85
Rot. Bonds3

About 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate

2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate (PubChem CID 99844938) has the molecular formula C15H15F3I2O2 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
PubChem CID99844938
Molecular FormulaC15H15F3I2O2
Molecular Weight538.09 g/mol
Exact Mass537.91
IUPAC Name2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC[C@]12[C@@H]3[C@H](I)[C@@H]4[C@H]5C[C@@H]([C@H]([C@H]53)[C@@H]1I)[C@H]42)C(F)(F)F
InChIInChI=1S/C15H15F3I2O2/c16-15(17,18)13(21)22-2-1-14-9-5-3-4-6(7(5)12(14)20)10(14)11(19)8(4)9/h4-12H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11+,12-,14-/m0/s1
InChIKeyOXVNOXDFMIGYPX-LTMTZYOVSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate (CID 99844938) is 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate is O=C(OCC[C@]12[C@@H]3[C@H](I)[C@@H]4[C@H]5C[C@@H]([C@H]([C@H]53)[C@@H]1I)[C@H]42)C(F)(F)F.
What is the InChIKey of 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is OXVNOXDFMIGYPX-LTMTZYOVSA-N. The full InChI is InChI=1S/C15H15F3I2O2/c16-15(17,18)13(21)22-2-1-14-9-5-3-4-6(7(5)12(14)20)10(14)11(19)8(4)9/h4-12H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11+,12-,14-/m0/s1.
What are the key properties of 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate?
2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 538.09 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 99844938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).