Home > Compound List > Compound details
36190-95-1 molecular structure
click picture or here to close

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 305331
Molecular Formular: C16H12O6
Molecular Mass: 300.26288
Monoisotopic Mass: 300.0633881
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)occ(c2=O)c1ccc(c(c1)OC)O)O)O
Canonical SMILES:
COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O
InChI:
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChIKey:
ZMFBGWWGXBNJAC-UHFFFAOYSA-N

Cite this record

CBID:305331 http://www.chembase.cn/molecule-305331.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
3'-O-methylorobol
Synonyms
3'-O-Methylorobol
CAS Number
36190-95-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01790
Data Source Data ID Price
BioBioPha
BBP01790 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5469975  H Acceptors
H Donor LogD (pH = 5.5) 2.8820777 
LogD (pH = 7.4) 1.9647671  Log P 2.9192011 
Molar Refractivity 78.1461 cm3 Polarizability 29.652151 Å3
Polar Surface Area 96.22 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle