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35154-55-3 molecular structure
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2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one

ChemBase ID: 128557
Molecular Formular: C21H22O9
Molecular Mass: 418.39398
Monoisotopic Mass: 418.12638228
SMILES and InChIs

SMILES:
COc1c(cc(cc1)c1c(c(=O)c2c(o1)c(c(c(c2OC)OC)OC)OC)O)OC
Canonical SMILES:
COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC
InChI:
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
InChIKey:
CCJBNIRSVUKABH-UHFFFAOYSA-N

Cite this record

CBID:128557 http://www.chembase.cn/molecule-128557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one
IUPAC Traditional name
natsudaidain
Synonyms
Natsudaidain
CAS Number
35154-55-3
PubChem SID
162222864
PubChem CID
3084605
Wikipedia Title
Natsudaidain

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.6502075  H Acceptors
H Donor LogD (pH = 5.5) 1.7742261 
LogD (pH = 7.4) 1.7507912  Log P 1.7745332 
Molar Refractivity 107.7178 cm3 Polarizability 41.104424 Å3
Polar Surface Area 101.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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