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552-54-5 molecular structure
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3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

ChemBase ID: 129254
Molecular Formular: C17H14O7
Molecular Mass: 330.28886
Monoisotopic Mass: 330.07395279
SMILES and InChIs

SMILES:
COc1cc(c2c(c1)oc(c(c2=O)O)c1cc(c(cc1)O)OC)O
Canonical SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)O
InChI:
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
InChIKey:
MYMGKIQXYXSRIJ-UHFFFAOYSA-N

Cite this record

CBID:129254 http://www.chembase.cn/molecule-129254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
IUPAC Traditional name
rhamnazin
Synonyms
3',7-Dimethylquercetin
3,5,4'-Trihydroxy-7,3'-dimethoxyflavone
5,3',4'-trihydroxy-3,7-dimethoxyflavone
Rhamnazin
3′,7-Di-O-methylquercetin
3′,7-Dimethylquercetin
3,4′,5-Trihydroxy-3′,7-dimethoxyflavone
Quercetin 3′,7-dimethyl ether
Rhamnazin
CAS Number
552-54-5
MDL Number
MFCD00017688
Beilstein Number
338203
PubChem SID
162223548
PubChem CID
5320945
CHEMBL
457148
Wikipedia Title
Rhamnazin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.136616  H Acceptors
H Donor LogD (pH = 5.5) 2.4470918 
LogD (pH = 7.4) 2.3737478  Log P 2.4480877 
Molar Refractivity 85.8268 cm3 Polarizability 32.20722 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H14O7 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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