6-oxabicyclo[3.1.0]hexane-1-carbaldehyde

C6H8O2 — CID 12872199

IUPAC6-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=CC12CCCC1O2
InChIInChI=1S/C6H8O2/c7-4-6-3-1-2-5(6)8-6/h4-5H,1-3H2
InChIKeyNIHGVELXFBDHAE-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.51
Rot. Bonds1

About 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde

6-oxabicyclo[3.1.0]hexane-1-carbaldehyde (PubChem CID 12872199) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde.

Molecular Properties

Compound Name6-oxabicyclo[3.1.0]hexane-1-carbaldehyde
PubChem CID12872199
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name6-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=CC12CCCC1O2
InChIInChI=1S/C6H8O2/c7-4-6-3-1-2-5(6)8-6/h4-5H,1-3H2
InChIKeyNIHGVELXFBDHAE-UHFFFAOYSA-N
XLogP0.51
TPSA29.60 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 ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-Methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 315201
Cyclopentane, 1-acetyl-1,2-epoxy-
CID 537123
1-Methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 85518914
1-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanone
CID 12166702
2,3-Epoxy-2-methylcyclopentan-1-one
CID 130862055
(1S,5S)-5-ethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 130909528
(2S,3S)-3-methyl-3-propyloxirane-2-carbaldehyde
CID 135037788
(1R,5R)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 11286449
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1S,5R)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 124542502
(1R,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 124542503
(2R,3S)-3-methyl-3-propyloxirane-2-carbaldehyde
CID 130765324

Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The IUPAC name of 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde (CID 12872199) is 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde.
What is the SMILES notation for 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The canonical SMILES for 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde is O=CC12CCCC1O2.
What is the InChIKey of 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The InChIKey is NIHGVELXFBDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-4-6-3-1-2-5(6)8-6/h4-5H,1-3H2.
What are the key properties of 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
6-oxabicyclo[3.1.0]hexane-1-carbaldehyde has a molecular weight of 112.13 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.0]hexane-1-carbaldehyde is sourced from PubChem (CID 12872199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).