6-methylperoxyoxane-2,3,5-triol

C6H12O6 — CID 89127286

IUPAC6-methylperoxyoxane-2,3,5-triol
SMILESCOOC1OC(O)C(O)CC1O
InChIInChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3
InChIKeyNNOJKHRTOQFTPA-UHFFFAOYSA-N
MW180.16 g/mol
LogP-1.65
Rot. Bonds2

About 6-methylperoxyoxane-2,3,5-triol

6-methylperoxyoxane-2,3,5-triol (PubChem CID 89127286) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is 6-methylperoxyoxane-2,3,5-triol.

Molecular Properties

Compound Name6-methylperoxyoxane-2,3,5-triol
PubChem CID89127286
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name6-methylperoxyoxane-2,3,5-triol
SMILESCOOC1OC(O)C(O)CC1O
InChIInChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3
InChIKeyNNOJKHRTOQFTPA-UHFFFAOYSA-N
XLogP-1.65
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methylperoxyoxane-2,3,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylperoxyoxane-2,3,5-triol?
The IUPAC name of 6-methylperoxyoxane-2,3,5-triol (CID 89127286) is 6-methylperoxyoxane-2,3,5-triol.
What is the SMILES notation for 6-methylperoxyoxane-2,3,5-triol?
The canonical SMILES for 6-methylperoxyoxane-2,3,5-triol is COOC1OC(O)C(O)CC1O.
What is the InChIKey of 6-methylperoxyoxane-2,3,5-triol?
The InChIKey is NNOJKHRTOQFTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3.
What are the key properties of 6-methylperoxyoxane-2,3,5-triol?
6-methylperoxyoxane-2,3,5-triol has a molecular weight of 180.16 g/mol, XLogP of -1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylperoxyoxane-2,3,5-triol is sourced from PubChem (CID 89127286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).