[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury

C14H9BrF4HgO2 — CID 23266512

IUPAC[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury
SMILESCC(=O)O[C@@H]1[C@H]([Hg]Br)[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H9F4O2.BrH.Hg/c1-5(19)20-8-4-6-2-3-7(8)10-9(6)11(15)13(17)14(18)12(10)16;;/h2-4,6-8H,1H3;1H;/q;;+1/p-1/t6-,7+,8+;;/m0../s1
InChIKeyABNBAPPOVYBUIY-ZJWYQBPBSA-M
MW565.71 g/mol
LogP4.11
Rot. Bonds2

About [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury

[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury (PubChem CID 23266512) has the molecular formula C14H9BrF4HgO2 and a molecular weight of 565.71 g/mol. Its IUPAC name is [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury.

Molecular Properties

Compound Name[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury
PubChem CID23266512
Molecular FormulaC14H9BrF4HgO2
Molecular Weight565.71 g/mol
Exact Mass565.94
IUPAC Name[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury
SMILESCC(=O)O[C@@H]1[C@H]([Hg]Br)[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H9F4O2.BrH.Hg/c1-5(19)20-8-4-6-2-3-7(8)10-9(6)11(15)13(17)14(18)12(10)16;;/h2-4,6-8H,1H3;1H;/q;;+1/p-1/t6-,7+,8+;;/m0../s1
InChIKeyABNBAPPOVYBUIY-ZJWYQBPBSA-M
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury?
The IUPAC name of [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury (CID 23266512) is [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury.
What is the SMILES notation for [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury?
The canonical SMILES for [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury is CC(=O)O[C@@H]1[C@H]([Hg]Br)[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury?
The InChIKey is ABNBAPPOVYBUIY-ZJWYQBPBSA-M. The full InChI is InChI=1S/C14H9F4O2.BrH.Hg/c1-5(19)20-8-4-6-2-3-7(8)10-9(6)11(15)13(17)14(18)12(10)16;;/h2-4,6-8H,1H3;1H;/q;;+1/p-1/t6-,7+,8+;;/m0../s1.
What are the key properties of [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury?
[(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury has a molecular weight of 565.71 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9R,10S)-10-acetyloxy-3,4,5,6-tetrafluoro-9-tricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraenyl]-bromomercury is sourced from PubChem (CID 23266512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).