2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde

C17H24O3S4 — CID 10883987

IUPAC2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCSCCSCCSCCSCCO2
InChIInChI=1S/C17H24O3S4/c18-14-15-1-2-16-17(13-15)20-4-6-22-8-10-24-12-11-23-9-7-21-5-3-19-16/h1-2,13-14H,3-12H2
InChIKeyLLQMXZBKWQCPIH-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.20
Rot. Bonds1

About 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde

2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde (PubChem CID 10883987) has the molecular formula C17H24O3S4 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde.

Molecular Properties

Compound Name2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
PubChem CID10883987
Molecular FormulaC17H24O3S4
Molecular Weight404.64 g/mol
Exact Mass404.06
IUPAC Name2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCSCCSCCSCCSCCO2
InChIInChI=1S/C17H24O3S4/c18-14-15-1-2-16-17(13-15)20-4-6-22-8-10-24-12-11-23-9-7-21-5-3-19-16/h1-2,13-14H,3-12H2
InChIKeyLLQMXZBKWQCPIH-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 2776388
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
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
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde
CID 131990832
3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
CID 170358003
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
3-ethenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 10845348

Frequently Asked Questions

What is the IUPAC name of 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde?
The IUPAC name of 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde (CID 10883987) is 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde.
What is the SMILES notation for 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde?
The canonical SMILES for 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde is O=Cc1ccc2c(c1)OCCSCCSCCSCCSCCO2.
What is the InChIKey of 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde?
The InChIKey is LLQMXZBKWQCPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S4/c18-14-15-1-2-16-17(13-15)20-4-6-22-8-10-24-12-11-23-9-7-21-5-3-19-16/h1-2,13-14H,3-12H2.
What are the key properties of 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde?
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde has a molecular weight of 404.64 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde is sourced from PubChem (CID 10883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).