CID 166116427

C9H16BaO6PSe — CID 166116427

IUPAC—
SMILESCCOP(=O)(COC1CC(=O)C([Se][Ba])O1)OCC
InChIInChI=1S/C9H17O6PSe.Ba/c1-3-13-16(11,14-4-2)6-12-8-5-7(10)9(17)15-8;/h8-9,17H,3-6H2,1-2H3;/q;+1/p-1
InChIKeyKNXUTRQXOLETNE-UHFFFAOYSA-M
MW467.48 g/mol
LogP0.66
Rot. Bonds8

About CID 166116427

CID 166116427 (PubChem CID 166116427) has the molecular formula C9H16BaO6PSe and a molecular weight of 467.48 g/mol.

Molecular Properties

Compound NameCID 166116427
PubChem CID166116427
Molecular FormulaC9H16BaO6PSe
Molecular Weight467.48 g/mol
Exact Mass468.89
IUPAC Name—
SMILESCCOP(=O)(COC1CC(=O)C([Se][Ba])O1)OCC
InChIInChI=1S/C9H17O6PSe.Ba/c1-3-13-16(11,14-4-2)6-12-8-5-7(10)9(17)15-8;/h8-9,17H,3-6H2,1-2H3;/q;+1/p-1
InChIKeyKNXUTRQXOLETNE-UHFFFAOYSA-M
XLogP0.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(diethoxyphosphorylmethoxy)oxolan-2-yl]methanol
CID 72564123
tert-butyl-[[(2R,5R)-5-(diethoxyphosphorylmethoxy)oxolan-2-yl]methoxy]-diphenylsilane
CID 59795858
2-(diethoxyphosphorylmethoxy)-1,3-oxathiolane
CID 59796118
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
(2S,5S)-2,5-bis(diethoxyphosphorylmethyl)oxolane
CID 145422347
2-[ethoxy(ethyl)phosphoryl]oxyoxirane
CID 57290698
(2R,3R,4R)-5-(diethoxyphosphorylmethyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
CID 10850384
3-ethoxycyclopentan-1-one
CID 15050470
(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 57342897
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
1-[chloromethoxymethyl(ethoxy)phosphoryl]oxyethane
CID 14258001
4-(1-diethoxyphosphoryl-3-methylbut-2-en-2-yl)piperidine
CID 71661861

Frequently Asked Questions

What is the IUPAC name of CID 166116427?
The IUPAC name of CID 166116427 (CID 166116427) is not available.
What is the SMILES notation for CID 166116427?
The canonical SMILES for CID 166116427 is CCOP(=O)(COC1CC(=O)C([Se][Ba])O1)OCC.
What is the InChIKey of CID 166116427?
The InChIKey is KNXUTRQXOLETNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17O6PSe.Ba/c1-3-13-16(11,14-4-2)6-12-8-5-7(10)9(17)15-8;/h8-9,17H,3-6H2,1-2H3;/q;+1/p-1.
What are the key properties of CID 166116427?
CID 166116427 has a molecular weight of 467.48 g/mol, XLogP of 0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166116427 is sourced from PubChem (CID 166116427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).