(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'}

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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).