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22804-49-5 molecular structure
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1-hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one

ChemBase ID: 306339
Molecular Formular: C16H14O6
Molecular Mass: 302.27876
Monoisotopic Mass: 302.07903817
SMILES and InChIs

SMILES:
c1cc(c2c(c1)c(=O)c1c(o2)cc(c(c1O)OC)OC)OC
Canonical SMILES:
COc1cc2oc3c(OC)cccc3c(=O)c2c(c1OC)O
InChI:
InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
InChIKey:
FFVKXGZKJBHJMS-UHFFFAOYSA-N

Cite this record

CBID:306339 http://www.chembase.cn/molecule-306339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one
IUPAC Traditional name
1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Synonyms
1-Hydroxy-2,3,5-trimethoxyxanthone
CAS Number
22804-49-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03166
Data Source Data ID Price
BioBioPha
BBP03166 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.900004  H Acceptors
H Donor LogD (pH = 5.5) 2.8328898 
LogD (pH = 7.4) 2.8196633  Log P 2.8330612 
Molar Refractivity 78.1868 cm3 Polarizability 30.190762 Å3
Polar Surface Area 74.22 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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