3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde

C17H24O6 — CID 14222554

IUPAC3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde
SMILESO=Cc1c2cccc1COCCOCCOCCOCCOC2
InChIInChI=1S/C17H24O6/c18-12-17-15-2-1-3-16(17)14-23-11-9-21-7-5-19-4-6-20-8-10-22-13-15/h1-3,12H,4-11,13-14H2
InChIKeyNWBVWCRTYSJLNL-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.60
Rot. Bonds1

About 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde

3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde (PubChem CID 14222554) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde.

Molecular Properties

Compound Name3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde
PubChem CID14222554
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde
SMILESO=Cc1c2cccc1COCCOCCOCCOCCOC2
InChIInChI=1S/C17H24O6/c18-12-17-15-2-1-3-16(17)14-23-11-9-21-7-5-19-4-6-20-8-10-22-13-15/h1-3,12H,4-11,13-14H2
InChIKeyNWBVWCRTYSJLNL-UHFFFAOYSA-N
XLogP1.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.60
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 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde?
The IUPAC name of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde (CID 14222554) is 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde.
What is the SMILES notation for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde?
The canonical SMILES for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde is O=Cc1c2cccc1COCCOCCOCCOCCOC2.
What is the InChIKey of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde?
The InChIKey is NWBVWCRTYSJLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c18-12-17-15-2-1-3-16(17)14-23-11-9-21-7-5-19-4-6-20-8-10-22-13-15/h1-3,12H,4-11,13-14H2.
What are the key properties of 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde?
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde has a molecular weight of 324.37 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde is sourced from PubChem (CID 14222554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).