CID 102463828

C21H29BrHgO5 — CID 102463828

IUPAC—
SMILES[Br-].[CH2][C@@H](CO)[C@H]1O[C@H]([C@H](C)C(=O)[C@@H](C)OC(=O)c2ccccc2)CC[C@@H]1C.[Hg+]
InChIInChI=1S/C21H29O5.BrH.Hg/c1-13-10-11-18(26-20(13)14(2)12-22)15(3)19(23)16(4)25-21(24)17-8-6-5-7-9-17;;/h5-9,13-16,18,20,22H,2,10-12H2,1,3-4H3;1H;/q;;+1/p-1/t13-,14-,15-,16+,18-,20-;;/m0../s1
InChIKeySZKUYPCNBYWNSC-WZVKINTQSA-M
MW641.95 g/mol
LogP0.06
Rot. Bonds7

About CID 102463828

CID 102463828 (PubChem CID 102463828) has the molecular formula C21H29BrHgO5 and a molecular weight of 641.95 g/mol.

Molecular Properties

Compound NameCID 102463828
PubChem CID102463828
Molecular FormulaC21H29BrHgO5
Molecular Weight641.95 g/mol
Exact Mass642.09
IUPAC Name—
SMILES[Br-].[CH2][C@@H](CO)[C@H]1O[C@H]([C@H](C)C(=O)[C@@H](C)OC(=O)c2ccccc2)CC[C@@H]1C.[Hg+]
InChIInChI=1S/C21H29O5.BrH.Hg/c1-13-10-11-18(26-20(13)14(2)12-22)15(3)19(23)16(4)25-21(24)17-8-6-5-7-9-17;;/h5-9,13-16,18,20,22H,2,10-12H2,1,3-4H3;1H;/q;;+1/p-1/t13-,14-,15-,16+,18-,20-;;/m0../s1
InChIKeySZKUYPCNBYWNSC-WZVKINTQSA-M
XLogP0.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.95
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
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[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of CID 102463828?
The IUPAC name of CID 102463828 (CID 102463828) is not available.
What is the SMILES notation for CID 102463828?
The canonical SMILES for CID 102463828 is [Br-].[CH2][C@@H](CO)[C@H]1O[C@H]([C@H](C)C(=O)[C@@H](C)OC(=O)c2ccccc2)CC[C@@H]1C.[Hg+].
What is the InChIKey of CID 102463828?
The InChIKey is SZKUYPCNBYWNSC-WZVKINTQSA-M. The full InChI is InChI=1S/C21H29O5.BrH.Hg/c1-13-10-11-18(26-20(13)14(2)12-22)15(3)19(23)16(4)25-21(24)17-8-6-5-7-9-17;;/h5-9,13-16,18,20,22H,2,10-12H2,1,3-4H3;1H;/q;;+1/p-1/t13-,14-,15-,16+,18-,20-;;/m0../s1.
What are the key properties of CID 102463828?
CID 102463828 has a molecular weight of 641.95 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102463828 is sourced from PubChem (CID 102463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).