2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate

C12H18O12 — CID 156963416

About 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate

2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate (PubChem CID 156963416) has the molecular formula C12H18O12 and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate.

Molecular Properties

• Compound Name: 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate
• PubChem CID: 156963416
• Molecular Formula: C12H18O12
• Molecular Weight: 354.26 g/mol
• Exact Mass: 354.08
• IUPAC Name: 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate
• SMILES: CC(=O)C(=O)OOC(=O)C(C)(O)C1(O)OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C12H18O12/c1-4(14)9(18)23-24-10(19)11(2,20)12(21)8(17)7(16)6(15)5(3-13)22-12/h5-8,13,15-17,20-21H,3H2,1-2H3
• InChIKey: KFQNTCARAVTGMW-UHFFFAOYSA-N
• XLogP: -4.51
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	354.26
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate?

The IUPAC name of 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate (CID 156963416) is 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate.

What is the SMILES notation for 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate?

The canonical SMILES for 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate is CC(=O)C(=O)OOC(=O)C(C)(O)C1(O)OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate?

The InChIKey is KFQNTCARAVTGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O12/c1-4(14)9(18)23-24-10(19)11(2,20)12(21)8(17)7(16)6(15)5(3-13)22-12/h5-8,13,15-17,20-21H,3H2,1-2H3.

What are the key properties of 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate?

2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate has a molecular weight of 354.26 g/mol, XLogP of -4.51, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate is sourced from PubChem (CID 156963416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).