bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury

C12H23BrHgO4 — CID 11364251

IUPACbromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury
SMILESC[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@@H](CO)C[Hg]Br
InChIInChI=1S/C12H23O4.BrH.Hg/c1-8(6-13)10(14)9(2)7-16-11(15)12(3,4)5;;/h8-10,13-14H,1,6-7H2,2-5H3;1H;/q;;+1/p-1/t8-,9+,10-;;/m1../s1
InChIKeyKQVDOKVPBMXGHM-FNNANFCNSA-M
MW511.81 g/mol
LogP1.99
Rot. Bonds7

About bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury

bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury (PubChem CID 11364251) has the molecular formula C12H23BrHgO4 and a molecular weight of 511.81 g/mol. Its IUPAC name is bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury.

Molecular Properties

Compound Namebromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury
PubChem CID11364251
Molecular FormulaC12H23BrHgO4
Molecular Weight511.81 g/mol
Exact Mass512.05
IUPAC Namebromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury
SMILESC[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@@H](CO)C[Hg]Br
InChIInChI=1S/C12H23O4.BrH.Hg/c1-8(6-13)10(14)9(2)7-16-11(15)12(3,4)5;;/h8-10,13-14H,1,6-7H2,2-5H3;1H;/q;;+1/p-1/t8-,9+,10-;;/m1../s1
InChIKeyKQVDOKVPBMXGHM-FNNANFCNSA-M
XLogP1.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury?
The IUPAC name of bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury (CID 11364251) is bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury.
What is the SMILES notation for bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury?
The canonical SMILES for bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury is C[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@@H](CO)C[Hg]Br.
What is the InChIKey of bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury?
The InChIKey is KQVDOKVPBMXGHM-FNNANFCNSA-M. The full InChI is InChI=1S/C12H23O4.BrH.Hg/c1-8(6-13)10(14)9(2)7-16-11(15)12(3,4)5;;/h8-10,13-14H,1,6-7H2,2-5H3;1H;/q;;+1/p-1/t8-,9+,10-;;/m1../s1.
What are the key properties of bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury?
bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury has a molecular weight of 511.81 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury is sourced from PubChem (CID 11364251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).