[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)

C11H18HgO4 — CID 134895920

IUPAC[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
SMILESCOC1O[C@H]([C@](C)([Hg+])C(=O)[O-])[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H19O4.Hg/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13;/h6-7,9,11H,5H2,1-4H3,(H,12,13);/q;+1/p-1/t6-,7+,9-,11?;/m0./s1
InChIKeyCGEUQBRDDJCZLX-HKHSQYJDSA-M
MW414.85 g/mol
LogP0.50
Rot. Bonds3

About [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)

[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+) (PubChem CID 134895920) has the molecular formula C11H18HgO4 and a molecular weight of 414.85 g/mol. Its IUPAC name is [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+).

Molecular Properties

Compound Name[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
PubChem CID134895920
Molecular FormulaC11H18HgO4
Molecular Weight414.85 g/mol
Exact Mass416.09
IUPAC Name[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
SMILESCOC1O[C@H]([C@](C)([Hg+])C(=O)[O-])[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H19O4.Hg/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13;/h6-7,9,11H,5H2,1-4H3,(H,12,13);/q;+1/p-1/t6-,7+,9-,11?;/m0./s1
InChIKeyCGEUQBRDDJCZLX-HKHSQYJDSA-M
XLogP0.50
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)?
The IUPAC name of [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+) (CID 134895920) is [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+).
What is the SMILES notation for [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)?
The canonical SMILES for [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+) is COC1O[C@H]([C@](C)([Hg+])C(=O)[O-])[C@@H](C)C[C@H]1C.
What is the InChIKey of [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)?
The InChIKey is CGEUQBRDDJCZLX-HKHSQYJDSA-M. The full InChI is InChI=1S/C11H19O4.Hg/c1-6-5-7(2)11(14-4)15-9(6)8(3)10(12)13;/h6-7,9,11H,5H2,1-4H3,(H,12,13);/q;+1/p-1/t6-,7+,9-,11?;/m0./s1.
What are the key properties of [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)?
[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+) has a molecular weight of 414.85 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+) is sourced from PubChem (CID 134895920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).