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

C8H8O4 — CID 141242587

IUPAC6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=CC2(C=O)OC12O
InChIInChI=1S/C8H8O4/c1-11-6-3-2-4-7(5-9)8(6,10)12-7/h2-5,10H,1H3
InChIKeyNBXOUDRNXXKVLR-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.26
Rot. Bonds2

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

6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141242587) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141242587
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=CC2(C=O)OC12O
InChIInChI=1S/C8H8O4/c1-11-6-3-2-4-7(5-9)8(6,10)12-7/h2-5,10H,1H3
InChIKeyNBXOUDRNXXKVLR-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
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
6-Hydroxy-1,4,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 140152747
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-Ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141121386
3,6-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141165627
4,5,6-Trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141167035
4,5-Dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141178076
6-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141244974
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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141242587) is 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is COC1=CC=CC2(C=O)OC12O.
What is the InChIKey of 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is NBXOUDRNXXKVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-11-6-3-2-4-7(5-9)8(6,10)12-7/h2-5,10H,1H3.
What are the key properties of 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141242587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).