2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde

C14H18O5 — CID 118131778

IUPAC2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCOCCCOCCO2
InChIInChI=1S/C14H18O5/c15-11-12-2-3-13-14(10-12)19-9-7-17-5-1-4-16-6-8-18-13/h2-3,10-11H,1,4-9H2
InChIKeyAFNWFYWRIWFNHM-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.69
Rot. Bonds1

About 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde

2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde (PubChem CID 118131778) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde.

Molecular Properties

Compound Name2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
PubChem CID118131778
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCOCCCOCCO2
InChIInChI=1S/C14H18O5/c15-11-12-2-3-13-14(10-12)19-9-7-17-5-1-4-16-6-8-18-13/h2-3,10-11H,1,4-9H2
InChIKeyAFNWFYWRIWFNHM-UHFFFAOYSA-N
XLogP1.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
11-methyl-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-15-carbaldehyde
CID 10989164
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate
CID 118122632
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022

Frequently Asked Questions

What is the IUPAC name of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde?
The IUPAC name of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde (CID 118131778) is 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde.
What is the SMILES notation for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde?
The canonical SMILES for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde is O=Cc1ccc2c(c1)OCCOCCCOCCO2.
What is the InChIKey of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde?
The InChIKey is AFNWFYWRIWFNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-11-12-2-3-13-14(10-12)19-9-7-17-5-1-4-16-6-8-18-13/h2-3,10-11H,1,4-9H2.
What are the key properties of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde?
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde has a molecular weight of 266.29 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde is sourced from PubChem (CID 118131778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).