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

C8H9ClHgO2 — CID 23270318

IUPACchloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
SMILESO=C1O[C@H]2[C@@H]3C[C@@H](C[C@H]13)[C@@H]2[Hg]Cl
InChIInChI=1S/C8H9O2.ClH.Hg/c9-8-6-2-4-1-5(6)7(3-4)10-8;;/h3-7H,1-2H2;1H;/q;;+1/p-1/t4-,5+,6-,7+;;/m0../s1
InChIKeyMVCUEEOLEDIERX-GCOCBRNPSA-M
MW373.20 g/mol
LogP1.59
Rot. Bonds1

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

chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury (PubChem CID 23270318) has the molecular formula C8H9ClHgO2 and a molecular weight of 373.20 g/mol. Its IUPAC name is chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury.

Molecular Properties

Compound Namechloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
PubChem CID23270318
Molecular FormulaC8H9ClHgO2
Molecular Weight373.20 g/mol
Exact Mass374.00
IUPAC Namechloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
SMILESO=C1O[C@H]2[C@@H]3C[C@@H](C[C@H]13)[C@@H]2[Hg]Cl
InChIInChI=1S/C8H9O2.ClH.Hg/c9-8-6-2-4-1-5(6)7(3-4)10-8;;/h3-7H,1-2H2;1H;/q;;+1/p-1/t4-,5+,6-,7+;;/m0../s1
InChIKeyMVCUEEOLEDIERX-GCOCBRNPSA-M
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.59
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)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury with MolForge

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Launch Full Analysis

Related Compounds

4-Oxa-tricyclo(4.2.1.0(3,7))nonan-5-one
CID 262549
Hexahydro-4,7-methano-1-benzofuran-2(3H)-one
CID 13403344
(3S,4S,7S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 384343
3,5-Methano-2h-cyclopenta[b]furan-2-one,6-fluorohexahydro-
CID 45090620
8-Fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 45090622
2-Methyl-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 57810617
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate
CID 58225722
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
CID 58225812
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate
CID 58225915
6-(Trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59566565
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
CID 59602306
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate
CID 59602491

Frequently Asked Questions

What is the IUPAC name of chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The IUPAC name of chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury (CID 23270318) is chloro-[(1S,2S,3S,6S,7R)-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)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The canonical SMILES for chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury is O=C1O[C@H]2[C@@H]3C[C@@H](C[C@H]13)[C@@H]2[Hg]Cl.
What is the InChIKey of chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
The InChIKey is MVCUEEOLEDIERX-GCOCBRNPSA-M. The full InChI is InChI=1S/C8H9O2.ClH.Hg/c9-8-6-2-4-1-5(6)7(3-4)10-8;;/h3-7H,1-2H2;1H;/q;;+1/p-1/t4-,5+,6-,7+;;/m0../s1.
What are the key properties of chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury?
chloro-[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury has a molecular weight of 373.20 g/mol, XLogP of 1.59, 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)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury is sourced from PubChem (CID 23270318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).