5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde

C12H15NO3 — CID 62121764

IUPAC5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(N2CCOC3CCCC32)o1
InChIInChI=1S/C12H15NO3/c14-8-9-4-5-12(16-9)13-6-7-15-11-3-1-2-10(11)13/h4-5,8,10-11H,1-3,6-7H2
InChIKeyOCQLUPMJOHPOIR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.85
Rot. Bonds2

About 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde

5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde (PubChem CID 62121764) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde
PubChem CID62121764
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(N2CCOC3CCCC32)o1
InChIInChI=1S/C12H15NO3/c14-8-9-4-5-12(16-9)13-6-7-15-11-3-1-2-10(11)13/h4-5,8,10-11H,1-3,6-7H2
InChIKeyOCQLUPMJOHPOIR-UHFFFAOYSA-N
XLogP1.85
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde (CID 62121764) is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde is O=Cc1ccc(N2CCOC3CCCC32)o1.
What is the InChIKey of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde?
The InChIKey is OCQLUPMJOHPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-8-9-4-5-12(16-9)13-6-7-15-11-3-1-2-10(11)13/h4-5,8,10-11H,1-3,6-7H2.
What are the key properties of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde?
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)furan-2-carbaldehyde is sourced from PubChem (CID 62121764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).