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20175-84-2 molecular structure
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8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 305005
Molecular Formular: C22H14O6
Molecular Mass: 374.34296
Monoisotopic Mass: 374.07903817
SMILES and InChIs

SMILES:
c1c(c(c2c(c1O)C(=O)C=CC2=O)c1c(cc2c(c1O)C(=O)C=CC2=O)C)C
Canonical SMILES:
O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O
InChI:
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
InChIKey:
OEEOHKZVBKYMBA-UHFFFAOYSA-N

Cite this record

CBID:305005 http://www.chembase.cn/molecule-305005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
isodiospyrin
Synonyms
(R)axial-Isodiospyrin
Isodiospyrin
CAS Number
20175-84-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01372
Data Source Data ID Price
BioBioPha
BBP01372 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3773117  LogD (pH = 7.4) 4.07236 
Log P 4.3823276  Molar Refractivity 105.4888 cm3
Polarizability 39.02686 Å3 Polar Surface Area 108.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.432155 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Red powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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