1,3,5-trioxane-2,2,4,4,6,6-hexol

C3H6O9 — CID 91305625

IUPAC1,3,5-trioxane-2,2,4,4,6,6-hexol
SMILESOC1(O)OC(O)(O)OC(O)(O)O1
InChIInChI=1S/C3H6O9/c4-1(5)10-2(6,7)12-3(8,9)11-1/h4-9H
InChIKeyLRYJGMXGKOXAEA-UHFFFAOYSA-N
MW186.07 g/mol
LogP-4.16
Rot. Bonds

About 1,3,5-trioxane-2,2,4,4,6,6-hexol

1,3,5-trioxane-2,2,4,4,6,6-hexol (PubChem CID 91305625) has the molecular formula C3H6O9 and a molecular weight of 186.07 g/mol. Its IUPAC name is 1,3,5-trioxane-2,2,4,4,6,6-hexol.

Molecular Properties

Compound Name1,3,5-trioxane-2,2,4,4,6,6-hexol
PubChem CID91305625
Molecular FormulaC3H6O9
Molecular Weight186.07 g/mol
Exact Mass186.00
IUPAC Name1,3,5-trioxane-2,2,4,4,6,6-hexol
SMILESOC1(O)OC(O)(O)OC(O)(O)O1
InChIInChI=1S/C3H6O9/c4-1(5)10-2(6,7)12-3(8,9)11-1/h4-9H
InChIKeyLRYJGMXGKOXAEA-UHFFFAOYSA-N
XLogP-4.16
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.07
LogP ≤ 5-4.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trioxane-2,2,4,4,6,6-hexol?
The IUPAC name of 1,3,5-trioxane-2,2,4,4,6,6-hexol (CID 91305625) is 1,3,5-trioxane-2,2,4,4,6,6-hexol.
What is the SMILES notation for 1,3,5-trioxane-2,2,4,4,6,6-hexol?
The canonical SMILES for 1,3,5-trioxane-2,2,4,4,6,6-hexol is OC1(O)OC(O)(O)OC(O)(O)O1.
What is the InChIKey of 1,3,5-trioxane-2,2,4,4,6,6-hexol?
The InChIKey is LRYJGMXGKOXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O9/c4-1(5)10-2(6,7)12-3(8,9)11-1/h4-9H.
What are the key properties of 1,3,5-trioxane-2,2,4,4,6,6-hexol?
1,3,5-trioxane-2,2,4,4,6,6-hexol has a molecular weight of 186.07 g/mol, XLogP of -4.16, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trioxane-2,2,4,4,6,6-hexol is sourced from PubChem (CID 91305625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).