3-oxabicyclo[3.1.0]hexane-6-carbaldehyde

C6H8O2 — CID 58223476

IUPAC3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1C2COCC12
InChIInChI=1S/C6H8O2/c7-1-4-5-2-8-3-6(4)5/h1,4-6H,2-3H2
InChIKeyHCNKYBNHDIUTPL-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.08
Rot. Bonds1

About 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde

3-oxabicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 58223476) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID58223476
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1C2COCC12
InChIInChI=1S/C6H8O2/c7-1-4-5-2-8-3-6(4)5/h1,4-6H,2-3H2
InChIKeyHCNKYBNHDIUTPL-UHFFFAOYSA-N
XLogP0.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde (CID 58223476) is 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde is O=CC1C2COCC12.
What is the InChIKey of 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is HCNKYBNHDIUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-1-4-5-2-8-3-6(4)5/h1,4-6H,2-3H2.
What are the key properties of 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde?
3-oxabicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 112.13 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxabicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 58223476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).