ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C21H21NO6 — CID 169334928

IUPACethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(C=O)o3)ccc1O2
InChIInChI=1S/C21H21NO6/c1-2-26-20(25)22-9-7-21(8-10-22)12-17(24)16-11-14(3-5-19(16)28-21)18-6-4-15(13-23)27-18/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyDDJGDMPXYVULBH-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.72
Rot. Bonds3

About ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 169334928) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID169334928
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(C=O)o3)ccc1O2
InChIInChI=1S/C21H21NO6/c1-2-26-20(25)22-9-7-21(8-10-22)12-17(24)16-11-14(3-5-19(16)28-21)18-6-4-15(13-23)27-18/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyDDJGDMPXYVULBH-UHFFFAOYSA-N
XLogP3.72
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 169334928) is ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(C=O)o3)ccc1O2.
What is the InChIKey of ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is DDJGDMPXYVULBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-2-26-20(25)22-9-7-21(8-10-22)12-17(24)16-11-14(3-5-19(16)28-21)18-6-4-15(13-23)27-18/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-formylfuran-2-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169334928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).