4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C7H6O3 — CID 141157545

IUPAC4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=CC1O2
InChIInChI=1S/C7H6O3/c8-4-7-2-1-5(9)3-6(7)10-7/h1-4,6,9H
InChIKeyGDDBTDMIMQRQQO-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.33
Rot. Bonds1

About 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141157545) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141157545
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=CC1O2
InChIInChI=1S/C7H6O3/c8-4-7-2-1-5(9)3-6(7)10-7/h1-4,6,9H
InChIKeyGDDBTDMIMQRQQO-UHFFFAOYSA-N
XLogP0.33
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141157545) is 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is O=CC12C=CC(O)=CC1O2.
What is the InChIKey of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is GDDBTDMIMQRQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-7-2-1-5(9)3-6(7)10-7/h1-4,6,9H.
What are the key properties of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 138.12 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141157545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).