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164266052 molecular structure
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7-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one

ChemBase ID: 210142
Molecular Formular: C19H12O6
Molecular Mass: 336.29498
Monoisotopic Mass: 336.0633881
SMILES and InChIs

SMILES:
c1(c2c(=O)oc3c(c2)ccc(c3)O)c2c(oc(=O)c1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)O
InChI:
InChI=1S/C19H12O6/c1-23-12-4-5-13-14(9-18(21)24-17(13)8-12)15-6-10-2-3-11(20)7-16(10)25-19(15)22/h2-9,20H,1H3
InChIKey:
CVMZZANDFCQXOJ-UHFFFAOYSA-N

Cite this record

CBID:210142 http://www.chembase.cn/molecule-210142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one
PubChem SID
164266052
PubChem CID
5579320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7730045  H Acceptors
H Donor LogD (pH = 5.5) 2.445269 
LogD (pH = 7.4) 2.295325  Log P 2.4475646 
Molar Refractivity 89.1762 cm3 Polarizability 33.810753 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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