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

C12H21ClHgO2 — CID 134986351

IUPACchloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
SMILESCC(C)/C=C/[C@H]1C[C@@H](C[Hg]Cl)OC(C)(C)O1
InChIInChI=1S/C12H21O2.ClH.Hg/c1-9(2)6-7-11-8-10(3)13-12(4,5)14-11;;/h6-7,9-11H,3,8H2,1-2,4-5H3;1H;/q;;+1/p-1/b7-6+;;/t10-,11+;;/m1../s1
InChIKeyTWURZBWXRIHBHF-JZEDWHPASA-M
MW433.34 g/mol
LogP3.76
Rot. Bonds4

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

chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury (PubChem CID 134986351) has the molecular formula C12H21ClHgO2 and a molecular weight of 433.34 g/mol. Its IUPAC name is chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury.

Molecular Properties

Compound Namechloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
PubChem CID134986351
Molecular FormulaC12H21ClHgO2
Molecular Weight433.34 g/mol
Exact Mass434.09
IUPAC Namechloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
SMILESCC(C)/C=C/[C@H]1C[C@@H](C[Hg]Cl)OC(C)(C)O1
InChIInChI=1S/C12H21O2.ClH.Hg/c1-9(2)6-7-11-8-10(3)13-12(4,5)14-11;;/h6-7,9-11H,3,8H2,1-2,4-5H3;1H;/q;;+1/p-1/b7-6+;;/t10-,11+;;/m1../s1
InChIKeyTWURZBWXRIHBHF-JZEDWHPASA-M
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.76
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'}

Analyze chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury with MolForge

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Related Compounds

1,3-Dioxane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4-methyl-
CID 5356478
chloro-[[(2S,4S,6R)-2-ethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]methyl]mercury
CID 11036904
(5R,7R)-2-ethyl-5,7-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
CID 14788910
(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134888858
2-Methyl-4-pentenyl-1,3-dioxane
CID 168477878
2-(2,6-Dimethylhepta-1,5-dienyl)-4-methyl-1,3-dioxane
CID 93622
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxane
CID 13471388
5-methyl-2-propan-2-yl-2-[(E)-prop-1-enyl]-5-propyl-1,3-dioxane
CID 20692056
(2R,4R)-4-methyl-2-pent-1-enyl-1,3-dioxane
CID 54559435
4-Methyl-2-pent-1-enyl-1,3-dioxane
CID 57214707
3,3-Dimethyl-2,4-dioxabicyclo[3.2.1]oct-6-ene
CID 58971980
(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane
CID 59873103

Frequently Asked Questions

What is the IUPAC name of chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The IUPAC name of chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury (CID 134986351) is chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury.
What is the SMILES notation for chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The canonical SMILES for chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury is CC(C)/C=C/[C@H]1C[C@@H](C[Hg]Cl)OC(C)(C)O1.
What is the InChIKey of chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
The InChIKey is TWURZBWXRIHBHF-JZEDWHPASA-M. The full InChI is InChI=1S/C12H21O2.ClH.Hg/c1-9(2)6-7-11-8-10(3)13-12(4,5)14-11;;/h6-7,9-11H,3,8H2,1-2,4-5H3;1H;/q;;+1/p-1/b7-6+;;/t10-,11+;;/m1../s1.
What are the key properties of chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury?
chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury has a molecular weight of 433.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[(4S,6R)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]methyl]mercury is sourced from PubChem (CID 134986351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).