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62014-87-3 molecular structure
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(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

ChemBase ID: 305572
Molecular Formular: C16H14O5
Molecular Mass: 286.27936
Monoisotopic Mass: 286.08412355
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)O
Canonical SMILES:
COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O
InChI:
InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+
InChIKey:
OWGUBYRKZATRIT-QPJJXVBHSA-N

Cite this record

CBID:305572 http://www.chembase.cn/molecule-305572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
helichrysetin
Synonyms
Helichrysetin
CAS Number
62014-87-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02118
Data Source Data ID Price
BioBioPha
BBP02118 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1919913  H Acceptors
H Donor LogD (pH = 5.5) 3.4632814 
LogD (pH = 7.4) 3.0434933  Log P 3.4719582 
Molar Refractivity 79.2829 cm3 Polarizability 29.675215 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Orange powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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