4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C8H8O4 — CID 141375128

IUPAC4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC12C=C(O)C=CC1(C=O)O2
InChIInChI=1S/C8H8O4/c1-11-8-4-6(10)2-3-7(8,5-9)12-8/h2-5,10H,1H3
InChIKeyGTOTWUZTGNEEEA-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.31
Rot. Bonds2

About 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141375128) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141375128
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC12C=C(O)C=CC1(C=O)O2
InChIInChI=1S/C8H8O4/c1-11-8-4-6(10)2-3-7(8,5-9)12-8/h2-5,10H,1H3
InChIKeyGTOTWUZTGNEEEA-UHFFFAOYSA-N
XLogP0.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.31
H-Bond Donors ≤ 51
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

6-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 87283548
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
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
3,4,6-Trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141528151
4,5,6-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 168865606
6-Hydroxy-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 177701848
6-Hydroxy-5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 177939373

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141375128) is 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is COC12C=C(O)C=CC1(C=O)O2.
What is the InChIKey of 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is GTOTWUZTGNEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-11-8-4-6(10)2-3-7(8,5-9)12-8/h2-5,10H,1H3.
What are the key properties of 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).