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162229-27-8 molecular structure
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(2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

ChemBase ID: 306224
Molecular Formular: C20H20O4
Molecular Mass: 324.3704
Monoisotopic Mass: 324.13615912
SMILES and InChIs

SMILES:
c12c(c(c(cc1)C(=O)/C=C/c1ccc(cc1)O)O)CCC(O2)(C)C
Canonical SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)CCC(O2)(C)C
InChI:
InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
InChIKey:
UDSAJERKQRQHJR-WEVVVXLNSA-N

Cite this record

CBID:306224 http://www.chembase.cn/molecule-306224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
dorsmanin A
Synonyms
Dorsmanin A
CAS Number
162229-27-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03002
Data Source Data ID Price
BioBioPha
BBP03002 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.437401  H Acceptors
H Donor LogD (pH = 5.5) 4.9521794 
LogD (pH = 7.4) 4.672588  Log P 4.9571323 
Molar Refractivity 94.2696 cm3 Polarizability 35.615314 Å3
Polar Surface Area 66.76 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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INTERNET

INTERNET

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