[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury

C9H9ClHgO4 — CID 23270324

IUPAC[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury
SMILESO=C1O[C@H]2[C@@H]3C[C@H]([C@@H]2[Hg]Cl)[C@H](C(=O)O)[C@H]13
InChIInChI=1S/C9H9O4.ClH.Hg/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6;;/h2-7H,1H2,(H,10,11);1H;/q;;+1/p-1/t3-,4+,5-,6+,7-;;/m1../s1
InChIKeyKWENFVUVSLXIPU-PZQLQOAWSA-M
MW417.21 g/mol
LogP0.90
Rot. Bonds2

About [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury

[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury (PubChem CID 23270324) has the molecular formula C9H9ClHgO4 and a molecular weight of 417.21 g/mol. Its IUPAC name is [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury.

Molecular Properties

Compound Name[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury
PubChem CID23270324
Molecular FormulaC9H9ClHgO4
Molecular Weight417.21 g/mol
Exact Mass417.99
IUPAC Name[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury
SMILESO=C1O[C@H]2[C@@H]3C[C@H]([C@@H]2[Hg]Cl)[C@H](C(=O)O)[C@H]13
InChIInChI=1S/C9H9O4.ClH.Hg/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6;;/h2-7H,1H2,(H,10,11);1H;/q;;+1/p-1/t3-,4+,5-,6+,7-;;/m1../s1
InChIKeyKWENFVUVSLXIPU-PZQLQOAWSA-M
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury with MolForge

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Launch Full Analysis

Related Compounds

2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 224163
6-Hydroxyhexahydro-2H-3,5-methanocyclopenta(b)furan-2-one
CID 432639
2-Iodo-5-oxo-4-oxa-tricyclo(4.2.1.0(3,7))nonane-9-carboxylic acid
CID 548743
3,5-Methano-2H-cyclopenta[b]furan-7-carboxylic acid, hexahydro-6-iodo-2-oxo-, methyl ester
CID 360982
2-Fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 130020906
Methyl 2-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154713728
6-Hydroxy-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 3982632
6a-Methyl-2-oxohexahydro-2h-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 275499
Hydroxy-4-oxatricyclo-[4,2,1,0 3,7]-nonan-5-one
CID 129740100
2,2,2-Trifluoroethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682224
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682227
Methyl 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57824105

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury?
The IUPAC name of [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury (CID 23270324) is [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury.
What is the SMILES notation for [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury?
The canonical SMILES for [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury is O=C1O[C@H]2[C@@H]3C[C@H]([C@@H]2[Hg]Cl)[C@H](C(=O)O)[C@H]13.
What is the InChIKey of [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury?
The InChIKey is KWENFVUVSLXIPU-PZQLQOAWSA-M. The full InChI is InChI=1S/C9H9O4.ClH.Hg/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6;;/h2-7H,1H2,(H,10,11);1H;/q;;+1/p-1/t3-,4+,5-,6+,7-;;/m1../s1.
What are the key properties of [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury?
[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury has a molecular weight of 417.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury is sourced from PubChem (CID 23270324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).