6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C8H8O3 — CID 141244974

IUPAC6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC=CC1(CO)O2
InChIInChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(7,6-10)11-7/h1-5,10H,6H2
InChIKeyMXILLRWPEAWPNL-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.19
Rot. Bonds2

About 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141244974) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141244974
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC=CC1(CO)O2
InChIInChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(7,6-10)11-7/h1-5,10H,6H2
InChIKeyMXILLRWPEAWPNL-UHFFFAOYSA-N
XLogP-0.19
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.19
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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Related Compounds

6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
6-Formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 140997077
1-Ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 141037883
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
4,5-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141425191
6-Butoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141514637
6-Ethoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 155774060

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141244974) is 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is O=CC12C=CC=CC1(CO)O2.
What is the InChIKey of 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is MXILLRWPEAWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(7,6-10)11-7/h1-5,10H,6H2.
What are the key properties of 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 152.15 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141244974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).