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57498-96-1 molecular structure
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5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

ChemBase ID: 304744
Molecular Formular: C20H16O5
Molecular Mass: 336.33804
Monoisotopic Mass: 336.09977361
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)oc(cc3=O)c1ccc(cc1)O)O)C=CC(O2)(C)C
Canonical SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C
InChI:
InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
InChIKey:
YXOATFKTEDZPFL-UHFFFAOYSA-N

Cite this record

CBID:304744 http://www.chembase.cn/molecule-304744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
IUPAC Traditional name
carpachromene
Synonyms
Carpachromene
CAS Number
57498-96-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01007
Data Source Data ID Price
BioBioPha
BBP01007 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.256385  H Acceptors
H Donor LogD (pH = 5.5) 3.903391 
LogD (pH = 7.4) 3.5256035  Log P 3.910878 
Molar Refractivity 95.3264 cm3 Polarizability 35.467075 Å3
Polar Surface Area 75.99 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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