Diospyrin
Basic information
- CAS
28164-57-0- Standard SMILES
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)=CC2=O- InChIKey
WRFTYMHHWSAKSK-UHFFFAOYSA-N- Molecular formula
- C22H14O6
- Average molar mass
- 374.3 g/mol
- Monoisotopic mass
- 374.07903816
Overview
Diospyrin is a hydroxy-1,4-naphthoquinone and a ring assembly.
Names & identifiers
- Preferred name
- Diospyrin
- IUPAC
- 5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
- English name
- diospyrin
- Molecular formula
- C22H14O6
- Molecular weight
- 374.34
Names & synonyms
DiospyrinEuclein28164-57-0O0IQZ8B2R75-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dioneNSC-208730DTXSID30182429(2,2'-BINAPHTHALENE)-1,4,5',8'-TETRONE, 1',5-DIHYDROXY-3',7-DIMETHYL-[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',5-dihydroxy-3',7-dimethyl-RefChem:134566DTXCID901049203-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
Show more names
Aids108046Aids-1080465,5'-Dihydroxy 7,7'-binaphthoquinone1',5-Dihydroxy-3',7-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone
1',5-Dihydroxy-3',7-dimethyl-(2,2'-binaphthalene)-1,4,5',8'-tetroneUNII-O0IQZ8B2R7CCRIS 7335NSC 208730BRN 1297556CHEBI:4633CHEMBL242550orb1739969
Database identifiers
- CAS
28164-57-0- PubChem CID
- 308140
- DTXSID
DTXSID30182429- ChEMBL
CHEMBL242550- ChEBI
CHEBI:4633- UNII
- O0IQZ8B2R7
- Nikkaji
- J21.593G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 808
Physicochemical properties
- Melting point
- 286.8 ℃ · 286.8℃
- Boiling point
- 732.3 · 732.3±60.0 °C(Predicted)
- Density
- 1.513 · 1.513±0.06 g/cm3 (20 ºC 760 Torr)
- pka
- 4.78 · 4.78±0.20(Predicted)
- FDA UNII
- 0 IQZ8B2R7 · O0IQZ8B2R7
Chemistry & industry
Additional notes
DefinitionChEBI: Diospyrin is a ring assembly and a hydroxy-1,4-naphthoquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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