Basic information
- CAS
63693-26-5- Standard SMILES
CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O- InChIKey
GHRWXPXOBGRSHG-UHFFFAOYSA-N- Molecular formula
- C39H66O2S2
- Average molar mass
- 631.1 g/mol
- Monoisotopic mass
- 630.45042369
Overview
Caldariellaquinone is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is an organic sulfide, a member of p-quinones and a member of 1-benzothiophenes.
Names & identifiers
- Preferred name
- Benzo(b)thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
- IUPAC
- 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-dione
- English name
- caldariellaquinone
- Molecular formula
- C39H66O2S2
- Molecular weight
- 631.07
Names & synonyms
Caldariellaquinone63693-26-5CHEBI:733876-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-dione6-(3,7,11,15,19,23-Hexamethyltetracosyl)-5-methylthiobenzo(b)thiophen-4,7-quinone6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylthiobenzo[b]thiophen-4,7-quinoneRefChem:916911Benzo(b)thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-NSC6132566-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-dioneSCHEMBL1061362DTXSID70980007
Show more names
6-(3,7,11,15,19,24-Hexamethyltetracosyl)-5-(methylthio)benzo[b]thiophene-4,7-dioneBenzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)- (9CI)
NSC301747NSC 301747NSC-301747NSC-613256C20624Q27140480Benzo[b]thiophen-4, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
Properties
Computed structural properties
- XLogP
- 16.4
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 24
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 833
Chemistry & industry
Additional notes
DefinitionChEBI: A 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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