dioxetan-3-ylmethanol;propane-1,2,3-triol

C6H14O6 — CID 87331116

IUPACdioxetan-3-ylmethanol;propane-1,2,3-triol
SMILESOCC(O)CO.OCC1COO1
InChIInChI=1S/C3H6O3.C3H8O3/c4-1-3-2-5-6-3;4-1-3(6)2-5/h3-4H,1-2H2;3-6H,1-2H2
InChIKeyXJSSFDKUPJLCHX-UHFFFAOYSA-N
MW182.17 g/mol
LogP-2.36
Rot. Bonds3

About dioxetan-3-ylmethanol;propane-1,2,3-triol

dioxetan-3-ylmethanol;propane-1,2,3-triol (PubChem CID 87331116) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is dioxetan-3-ylmethanol;propane-1,2,3-triol.

Molecular Properties

Compound Namedioxetan-3-ylmethanol;propane-1,2,3-triol
PubChem CID87331116
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Namedioxetan-3-ylmethanol;propane-1,2,3-triol
SMILESOCC(O)CO.OCC1COO1
InChIInChI=1S/C3H6O3.C3H8O3/c4-1-3-2-5-6-3;4-1-3(6)2-5/h3-4H,1-2H2;3-6H,1-2H2
InChIKeyXJSSFDKUPJLCHX-UHFFFAOYSA-N
XLogP-2.36
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxetan-3-ylmethanol;propane-1,2,3-triol?
The IUPAC name of dioxetan-3-ylmethanol;propane-1,2,3-triol (CID 87331116) is dioxetan-3-ylmethanol;propane-1,2,3-triol.
What is the SMILES notation for dioxetan-3-ylmethanol;propane-1,2,3-triol?
The canonical SMILES for dioxetan-3-ylmethanol;propane-1,2,3-triol is OCC(O)CO.OCC1COO1.
What is the InChIKey of dioxetan-3-ylmethanol;propane-1,2,3-triol?
The InChIKey is XJSSFDKUPJLCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.C3H8O3/c4-1-3-2-5-6-3;4-1-3(6)2-5/h3-4H,1-2H2;3-6H,1-2H2.
What are the key properties of dioxetan-3-ylmethanol;propane-1,2,3-triol?
dioxetan-3-ylmethanol;propane-1,2,3-triol has a molecular weight of 182.17 g/mol, XLogP of -2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioxetan-3-ylmethanol;propane-1,2,3-triol is sourced from PubChem (CID 87331116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).