bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury

C22H34HgO4 — CID 135046131

IUPACbis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O[Hg]OC(=O)[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/2C11H18O2.Hg/c2*1-10(2)7-4-5-11(10,3)8(6-7)9(12)13;/h2*7-8H,4-6H2,1-3H3,(H,12,13);/q;;+2/p-2/t2*7-,8-,11+;/m00./s1
InChIKeyHAQJXOYRFQORJX-OXDLFHAGSA-L
MW563.10 g/mol
LogP4.91
Rot. Bonds4

About bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury

bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury (PubChem CID 135046131) has the molecular formula C22H34HgO4 and a molecular weight of 563.10 g/mol. Its IUPAC name is bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury.

Molecular Properties

Compound Namebis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury
PubChem CID135046131
Molecular FormulaC22H34HgO4
Molecular Weight563.10 g/mol
Exact Mass564.22
IUPAC Namebis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O[Hg]OC(=O)[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/2C11H18O2.Hg/c2*1-10(2)7-4-5-11(10,3)8(6-7)9(12)13;/h2*7-8H,4-6H2,1-3H3,(H,12,13);/q;;+2/p-2/t2*7-,8-,11+;/m00./s1
InChIKeyHAQJXOYRFQORJX-OXDLFHAGSA-L
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury?
The IUPAC name of bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury (CID 135046131) is bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury.
What is the SMILES notation for bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury?
The canonical SMILES for bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury is CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O[Hg]OC(=O)[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2.
What is the InChIKey of bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury?
The InChIKey is HAQJXOYRFQORJX-OXDLFHAGSA-L. The full InChI is InChI=1S/2C11H18O2.Hg/c2*1-10(2)7-4-5-11(10,3)8(6-7)9(12)13;/h2*7-8H,4-6H2,1-3H3,(H,12,13);/q;;+2/p-2/t2*7-,8-,11+;/m00./s1.
What are the key properties of bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury?
bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury has a molecular weight of 563.10 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl]oxy]mercury is sourced from PubChem (CID 135046131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).