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16265-56-8 molecular structure
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5,10-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

ChemBase ID: 306344
Molecular Formular: C18H14O5
Molecular Mass: 310.30076
Monoisotopic Mass: 310.08412355
SMILES and InChIs

SMILES:
c12c(c(=O)c3c(o1)cc1c(c3O)C=CC(O1)(C)C)cccc2O
Canonical SMILES:
Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C
InChI:
InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
InChIKey:
NHNIESSJWQBRJW-UHFFFAOYSA-N

Cite this record

CBID:306344 http://www.chembase.cn/molecule-306344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,10-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
IUPAC Traditional name
6-deoxyjacareubin
Synonyms
6-Deoxyjacareubin
CAS Number
16265-56-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03172
Data Source Data ID Price
BioBioPha
BBP03172 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7238307  H Acceptors
H Donor LogD (pH = 5.5) 3.9005637 
LogD (pH = 7.4) 3.7226224  Log P 3.903133 
Molar Refractivity 85.1715 cm3 Polarizability 32.19105 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow 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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