4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C7H6O5 — CID 168865606

IUPAC4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=C(O)C1(O)O2
InChIInChI=1S/C7H6O5/c8-3-6-2-1-4(9)5(10)7(6,11)12-6/h1-3,9-11H
InChIKeyKJAMXMBGNHRTMQ-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.46
Rot. Bonds1

About 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 168865606) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID168865606
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(O)=C(O)C1(O)O2
InChIInChI=1S/C7H6O5/c8-3-6-2-1-4(9)5(10)7(6,11)12-6/h1-3,9-11H
InChIKeyKJAMXMBGNHRTMQ-UHFFFAOYSA-N
XLogP-0.46
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Salicylic acid oxide
CID 129827240
6-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 87283548
3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809
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
3,6-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141165627
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
4-Hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141375128
4,5-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141425191
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 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 168865606) is 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is O=CC12C=CC(O)=C(O)C1(O)O2.
What is the InChIKey of 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is KJAMXMBGNHRTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-3-6-2-1-4(9)5(10)7(6,11)12-6/h1-3,9-11H.
What are the key properties of 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 170.12 g/mol, XLogP of -0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 168865606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).