CID 176953202

C8H16BaO5PSe — CID 176953202

IUPAC—
SMILESCC(C)OCC1OC([Se][Ba])C(OPO)C1O
InChIInChI=1S/C8H17O5PSe.Ba/c1-4(2)11-3-5-6(9)7(13-14-10)8(15)12-5;/h4-10,14-15H,3H2,1-2H3;/q;+1/p-1
InChIKeyGCENLZQJIQKXOG-UHFFFAOYSA-M
MW439.47 g/mol
LogP-0.83
Rot. Bonds6

About CID 176953202

CID 176953202 (PubChem CID 176953202) has the molecular formula C8H16BaO5PSe and a molecular weight of 439.47 g/mol.

Molecular Properties

Compound NameCID 176953202
PubChem CID176953202
Molecular FormulaC8H16BaO5PSe
Molecular Weight439.47 g/mol
Exact Mass440.90
IUPAC Name—
SMILESCC(C)OCC1OC([Se][Ba])C(OPO)C1O
InChIInChI=1S/C8H17O5PSe.Ba/c1-4(2)11-3-5-6(9)7(13-14-10)8(15)12-5;/h4-10,14-15H,3H2,1-2H3;/q;+1/p-1
InChIKeyGCENLZQJIQKXOG-UHFFFAOYSA-M
XLogP-0.83
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174045763
CID 174045763
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
(4S,4aR,8R,8aR)-4,8-bis(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 129155573
CID 166559453
CID 166559453
[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
CID 152811134
(2R,3S,4S,5R)-2-(butan-2-yloxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538637
(2R,3R)-4-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 159866983
2-(propan-2-yloxymethyl)oxirane
CID 159998967
(3R,4R,5R)-3-fluoro-2-propan-2-yl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane
CID 153278394
6-(methoxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 123282538
6-(pentan-2-yloxymethyl)oxane-2,3,4,5-tetrol
CID 166946963
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268

Frequently Asked Questions

What is the IUPAC name of CID 176953202?
The IUPAC name of CID 176953202 (CID 176953202) is not available.
What is the SMILES notation for CID 176953202?
The canonical SMILES for CID 176953202 is CC(C)OCC1OC([Se][Ba])C(OPO)C1O.
What is the InChIKey of CID 176953202?
The InChIKey is GCENLZQJIQKXOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17O5PSe.Ba/c1-4(2)11-3-5-6(9)7(13-14-10)8(15)12-5;/h4-10,14-15H,3H2,1-2H3;/q;+1/p-1.
What are the key properties of CID 176953202?
CID 176953202 has a molecular weight of 439.47 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176953202 is sourced from PubChem (CID 176953202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).