1,2,5,6-tetraoxocan-3-ol

C4H8O5 — CID 163195782

IUPAC1,2,5,6-tetraoxocan-3-ol
SMILESOC1COOCCOO1
InChIInChI=1S/C4H8O5/c5-4-3-8-6-1-2-7-9-4/h4-5H,1-3H2
InChIKeyXSXGOOZMIJOURJ-UHFFFAOYSA-N
MW136.10 g/mol
LogP-0.79
Rot. Bonds

About 1,2,5,6-tetraoxocan-3-ol

1,2,5,6-tetraoxocan-3-ol (PubChem CID 163195782) has the molecular formula C4H8O5 and a molecular weight of 136.10 g/mol. Its IUPAC name is 1,2,5,6-tetraoxocan-3-ol.

Molecular Properties

Compound Name1,2,5,6-tetraoxocan-3-ol
PubChem CID163195782
Molecular FormulaC4H8O5
Molecular Weight136.10 g/mol
Exact Mass136.04
IUPAC Name1,2,5,6-tetraoxocan-3-ol
SMILESOC1COOCCOO1
InChIInChI=1S/C4H8O5/c5-4-3-8-6-1-2-7-9-4/h4-5H,1-3H2
InChIKeyXSXGOOZMIJOURJ-UHFFFAOYSA-N
XLogP-0.79
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioxan-3-ol
CID 11970579
(2R,5R)-1,4-dioxane-2,5-diol
CID 7269377
oxetan-2-ol
CID 175273147
dioxetane;hydrate
CID 139632933
1,4-dioxane-2,6-diol
CID 15582223
1,3-dioxane;1,3,7,9-tetraoxacyclododecane-5,11-diol
CID 158149113
oxetane-2,4-diol
CID 20682895
3-fluorodioxolane
CID 19010972
oxane-2,5-diol
CID 14502564
(4S)-oxolane-2,4-diol
CID 16655459
4-methyl-1,2-dioxacyclodocosane
CID 87617412
acetic acid;1,4,7,10,13,16-hexaoxacyclononadecan-18-ol
CID 71403215

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetraoxocan-3-ol?
The IUPAC name of 1,2,5,6-tetraoxocan-3-ol (CID 163195782) is 1,2,5,6-tetraoxocan-3-ol.
What is the SMILES notation for 1,2,5,6-tetraoxocan-3-ol?
The canonical SMILES for 1,2,5,6-tetraoxocan-3-ol is OC1COOCCOO1.
What is the InChIKey of 1,2,5,6-tetraoxocan-3-ol?
The InChIKey is XSXGOOZMIJOURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5/c5-4-3-8-6-1-2-7-9-4/h4-5H,1-3H2.
What are the key properties of 1,2,5,6-tetraoxocan-3-ol?
1,2,5,6-tetraoxocan-3-ol has a molecular weight of 136.10 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetraoxocan-3-ol is sourced from PubChem (CID 163195782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).