(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde

C6H8O2 — CID 129497690

IUPAC(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=C[C@]12COC[C@@H]1C2
InChIInChI=1S/C6H8O2/c7-3-6-1-5(6)2-8-4-6/h3,5H,1-2,4H2/t5-,6+/m0/s1
InChIKeyBTMRTZQGZHCQLQ-NTSWFWBYSA-N
MW112.13 g/mol
LogP0.22
Rot. Bonds1

About (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde

(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde (PubChem CID 129497690) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
PubChem CID129497690
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=C[C@]12COC[C@@H]1C2
InChIInChI=1S/C6H8O2/c7-3-6-1-5(6)2-8-4-6/h3,5H,1-2,4H2/t5-,6+/m0/s1
InChIKeyBTMRTZQGZHCQLQ-NTSWFWBYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxyoxolan-3-yl)oxolane-3-carbaldehyde
CID 131209892
bicyclo[2.2.0]hexane-1-carbaldehyde
CID 534324
5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
CID 19904425
3a-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan
CID 155649507
N-methyl-1-(3-oxabicyclo[3.1.0]hexan-1-yl)methanamine
CID 121207427
1-(4-hydroxyoxolan-3-yl)cyclopropane-1-carbaldehyde
CID 131165194
1-cyclopropylcyclopentane-1-carbaldehyde
CID 131143275
1-(4-hydroxyoxolan-3-yl)cyclohexane-1-carbaldehyde
CID 130632297
2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
CID 138111923
6,6-dimethyl-1,4-dioxane-2-carbaldehyde
CID 130068068
3-methyloxetane-3-carbaldehyde
CID 18962468
1-cyclohexylcyclohexane-1-carbaldehyde
CID 21479214

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The IUPAC name of (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde (CID 129497690) is (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde.
What is the SMILES notation for (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The canonical SMILES for (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde is O=C[C@]12COC[C@@H]1C2.
What is the InChIKey of (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The InChIKey is BTMRTZQGZHCQLQ-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H8O2/c7-3-6-1-5(6)2-8-4-6/h3,5H,1-2,4H2/t5-,6+/m0/s1.
What are the key properties of (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde has a molecular weight of 112.13 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde is sourced from PubChem (CID 129497690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).