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19879-32-4 molecular structure
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(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 304865
Molecular Formular: C20H20O4
Molecular Mass: 324.3704
Monoisotopic Mass: 324.13615912
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(cc1)O)C
InChI:
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
InChIKey:
OAUREGNZECGNQS-IBGZPJMESA-N

Cite this record

CBID:304865 http://www.chembase.cn/molecule-304865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
Synonyms
Bavachin
4',7-Dihydroxy-6-prenylflavanone
CAS Number
19879-32-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01187
Data Source Data ID Price
BioBioPha
BBP01187 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.599984  H Acceptors
H Donor LogD (pH = 5.5) 4.2138286 
LogD (pH = 7.4) 4.0053377  Log P 4.2172403 
Molar Refractivity 93.5517 cm3 Polarizability 35.611317 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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