acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury

C12H18Hg2O5 — CID 16683771

IUPACacetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury
SMILESCC(=O)O[Hg]C1CCC2OC1CCC2[Hg]OC(C)=O
InChIInChI=1S/C8H12O.2C2H4O2.2Hg/c1-3-7-5-2-6-8(4-1)9-7;2*1-2(3)4;;/h3,6-8H,1-2,4-5H2;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyFXXZQKOCONTSEA-UHFFFAOYSA-L
MW643.45 g/mol
LogP2.03
Rot. Bonds4

About acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury

acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury (PubChem CID 16683771) has the molecular formula C12H18Hg2O5 and a molecular weight of 643.45 g/mol. Its IUPAC name is acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury.

Molecular Properties

Compound Nameacetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury
PubChem CID16683771
Molecular FormulaC12H18Hg2O5
Molecular Weight643.45 g/mol
Exact Mass646.06
IUPAC Nameacetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury
SMILESCC(=O)O[Hg]C1CCC2OC1CCC2[Hg]OC(C)=O
InChIInChI=1S/C8H12O.2C2H4O2.2Hg/c1-3-7-5-2-6-8(4-1)9-7;2*1-2(3)4;;/h3,6-8H,1-2,4-5H2;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyFXXZQKOCONTSEA-UHFFFAOYSA-L
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury 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 acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury?
The IUPAC name of acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury (CID 16683771) is acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury.
What is the SMILES notation for acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury?
The canonical SMILES for acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury is CC(=O)O[Hg]C1CCC2OC1CCC2[Hg]OC(C)=O.
What is the InChIKey of acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury?
The InChIKey is FXXZQKOCONTSEA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12O.2C2H4O2.2Hg/c1-3-7-5-2-6-8(4-1)9-7;2*1-2(3)4;;/h3,6-8H,1-2,4-5H2;2*1H3,(H,3,4);;/q;;;2*+1/p-2.
What are the key properties of acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury?
acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury has a molecular weight of 643.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[6-(acetyloxymercurio)-9-oxabicyclo[3.3.1]nonan-2-yl]mercury is sourced from PubChem (CID 16683771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).