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3542-72-1 molecular structure
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1,3,6,7-tetrahydroxy-9H-xanthen-9-one

ChemBase ID: 305493
Molecular Formular: C13H8O6
Molecular Mass: 260.19902
Monoisotopic Mass: 260.03208798
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)c(=O)c1c(o2)cc(cc1O)O)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O
InChI:
InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
InChIKey:
ZHTQCPCDXKMMLU-UHFFFAOYSA-N

Cite this record

CBID:305493 http://www.chembase.cn/molecule-305493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,6,7-tetrahydroxy-9H-xanthen-9-one
IUPAC Traditional name
1,3,6,7-tetrahydroxyxanthone
Synonyms
Mangiferitin
Norathyriol
CAS Number
3542-72-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02007
Data Source Data ID Price
BioBioPha
BBP02007 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.248768  H Acceptors
H Donor LogD (pH = 5.5) 2.387727 
LogD (pH = 7.4) 1.9340086  Log P 2.3953788 
Molar Refractivity 64.7399 cm3 Polarizability 24.496 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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