chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury

C10H17ClHgO2 — CID 11036904

IUPACchloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
SMILESC/C=C/[C@H]1C[C@@H](C[Hg]Cl)O[C@@H](CC)O1
InChIInChI=1S/C10H17O2.ClH.Hg/c1-4-6-9-7-8(3)11-10(5-2)12-9;;/h4,6,8-10H,3,5,7H2,1-2H3;1H;/q;;+1/p-1/b6-4+;;/t8-,9+,10-;;/m1../s1
InChIKeyPMZFZTJKEJJFJN-YZDKAQEHSA-M
MW405.29 g/mol
LogP3.13
Rot. Bonds4

About chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury

chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury (PubChem CID 11036904) has the molecular formula C10H17ClHgO2 and a molecular weight of 405.29 g/mol. Its IUPAC name is chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury.

Molecular Properties

Compound Namechloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
PubChem CID11036904
Molecular FormulaC10H17ClHgO2
Molecular Weight405.29 g/mol
Exact Mass406.06
IUPAC Namechloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
SMILESC/C=C/[C@H]1C[C@@H](C[Hg]Cl)O[C@@H](CC)O1
InChIInChI=1S/C10H17O2.ClH.Hg/c1-4-6-9-7-8(3)11-10(5-2)12-9;;/h4,6,8-10H,3,5,7H2,1-2H3;1H;/q;;+1/p-1/b6-4+;;/t8-,9+,10-;;/m1../s1
InChIKeyPMZFZTJKEJJFJN-YZDKAQEHSA-M
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The IUPAC name of chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury (CID 11036904) is chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury.
What is the SMILES notation for chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The canonical SMILES for chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury is C/C=C/[C@H]1C[C@@H](C[Hg]Cl)O[C@@H](CC)O1.
What is the InChIKey of chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The InChIKey is PMZFZTJKEJJFJN-YZDKAQEHSA-M. The full InChI is InChI=1S/C10H17O2.ClH.Hg/c1-4-6-9-7-8(3)11-10(5-2)12-9;;/h4,6,8-10H,3,5,7H2,1-2H3;1H;/q;;+1/p-1/b6-4+;;/t8-,9+,10-;;/m1../s1.
What are the key properties of chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury has a molecular weight of 405.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury is sourced from PubChem (CID 11036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).