4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C7H6O4 — CID 141425191

IUPAC4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=C(O)C1O2
InChIInChI=1S/C7H6O4/c8-3-7-2-1-4(9)5(10)6(7)11-7/h1-3,6,9-10H
InChIKeyOMEPVJVHCTWZKM-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.22
Rot. Bonds1

About 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141425191) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141425191
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=C(O)C1O2
InChIInChI=1S/C7H6O4/c8-3-7-2-1-4(9)5(10)6(7)11-7/h1-3,6,9-10H
InChIKeyOMEPVJVHCTWZKM-UHFFFAOYSA-N
XLogP0.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.22
H-Bond Donors ≤ 52
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

7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid;dihydrate
CID 140116736
6-Formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 140997077
4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141059555
5-Ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141062124
4-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141109529
4-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141157545
4,5-Dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141178076
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
6-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141244974
4,5-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141433111

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141425191) is 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is O=CC12C=CC(O)=C(O)C1O2.
What is the InChIKey of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is OMEPVJVHCTWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-3-7-2-1-4(9)5(10)6(7)11-7/h1-3,6,9-10H.
What are the key properties of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 154.12 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141425191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).