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87686-86-0 molecular structure
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1,3,6-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 305631
Molecular Formular: C15H10O5
Molecular Mass: 270.2369
Monoisotopic Mass: 270.05282342
SMILES and InChIs

SMILES:
c1c(cc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C)O)O
Canonical SMILES:
Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C
InChI:
InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3
InChIKey:
JKJVBHYKKRDSPP-UHFFFAOYSA-N

Cite this record

CBID:305631 http://www.chembase.cn/molecule-305631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,6-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1,3,6-trihydroxy-2-methylanthracene-9,10-dione
Synonyms
6-Hydroxyrubiadin
CAS Number
87686-86-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02191
Data Source Data ID Price
BioBioPha
BBP02191 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.156309  H Acceptors
H Donor LogD (pH = 5.5) 3.161987 
LogD (pH = 7.4) 2.6617851  Log P 3.1714315 
Molar Refractivity 72.1349 cm3 Polarizability 26.916718 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Orange powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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