3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

C11H14O5 — CID 85176942

IUPAC3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)C1C(C=O)CC2C3OOC(C)(O3)C21
InChIInChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3
InChIKeyQBPLITOVTODOJD-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.68
Rot. Bonds2

About 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 85176942) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID85176942
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(=O)C1C(C=O)CC2C3OOC(C)(O3)C21
InChIInChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3
InChIKeyQBPLITOVTODOJD-UHFFFAOYSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 85176942) is 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CC(=O)C1C(C=O)CC2C3OOC(C)(O3)C21.
What is the InChIKey of 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is QBPLITOVTODOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-5(13)8-6(4-12)3-7-9(8)11(2)14-10(7)15-16-11/h4,6-10H,3H2,1-2H3.
What are the key properties of 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 226.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 85176942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).