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

C9H11ClHgO2 — CID 23270323

IUPACchloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
SMILESC[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2[Hg]Cl
InChIInChI=1S/C9H11O2.ClH.Hg/c1-4-5-2-6-7(3-5)11-9(10)8(4)6;;/h3-8H,2H2,1H3;1H;/q;;+1/p-1/t4-,5-,6+,7-,8+;;/m1../s1
InChIKeyNYBQFVWGUREHJB-MBEPNSHLSA-M
MW387.23 g/mol
LogP1.84
Rot. Bonds1

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

chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury (PubChem CID 23270323) has the molecular formula C9H11ClHgO2 and a molecular weight of 387.23 g/mol. Its IUPAC name is chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury.

Molecular Properties

Compound Namechloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
PubChem CID23270323
Molecular FormulaC9H11ClHgO2
Molecular Weight387.23 g/mol
Exact Mass388.02
IUPAC Namechloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
SMILESC[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2[Hg]Cl
InChIInChI=1S/C9H11O2.ClH.Hg/c1-4-5-2-6-7(3-5)11-9(10)8(4)6;;/h3-8H,2H2,1H3;1H;/q;;+1/p-1/t4-,5-,6+,7-,8+;;/m1../s1
InChIKeyNYBQFVWGUREHJB-MBEPNSHLSA-M
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury
CID 23270324
(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 89125087
(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
CID 146557622
2-(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-methylprop-2-enoate
CID 58887182
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 152968008
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98723623
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11878110
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 67963166

Frequently Asked Questions

What is the IUPAC name of chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The IUPAC name of chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury (CID 23270323) is chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury.
What is the SMILES notation for chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The canonical SMILES for chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury is C[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2[Hg]Cl.
What is the InChIKey of chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The InChIKey is NYBQFVWGUREHJB-MBEPNSHLSA-M. The full InChI is InChI=1S/C9H11O2.ClH.Hg/c1-4-5-2-6-7(3-5)11-9(10)8(4)6;;/h3-8H,2H2,1H3;1H;/q;;+1/p-1/t4-,5-,6+,7-,8+;;/m1../s1.
What are the key properties of chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury has a molecular weight of 387.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury is sourced from PubChem (CID 23270323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).