6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde

C8H6O4 — CID 141198289

IUPAC6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde
SMILESO=CC12C=CC3=C(OCO3)C1O2
InChIInChI=1S/C8H6O4/c9-3-8-2-1-5-6(7(8)12-8)11-4-10-5/h1-3,7H,4H2
InChIKeySCDPFHZJZKMWOY-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.11
Rot. Bonds1

About 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde

6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde (PubChem CID 141198289) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde.

Molecular Properties

Compound Name6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde
PubChem CID141198289
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde
SMILESO=CC12C=CC3=C(OCO3)C1O2
InChIInChI=1S/C8H6O4/c9-3-8-2-1-5-6(7(8)12-8)11-4-10-5/h1-3,7H,4H2
InChIKeySCDPFHZJZKMWOY-UHFFFAOYSA-N
XLogP0.11
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3aH-1,3-benzodioxole-4-carbaldehyde
CID 18172574
4,5-Dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141178076
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid
CID 141399872
3,4,6-Trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141528151

Frequently Asked Questions

What is the IUPAC name of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde?
The IUPAC name of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde (CID 141198289) is 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde.
What is the SMILES notation for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde?
The canonical SMILES for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde is O=CC12C=CC3=C(OCO3)C1O2.
What is the InChIKey of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde?
The InChIKey is SCDPFHZJZKMWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-3-8-2-1-5-6(7(8)12-8)11-4-10-5/h1-3,7H,4H2.
What are the key properties of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde?
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde has a molecular weight of 166.13 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde is sourced from PubChem (CID 141198289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).