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480-20-6 molecular structure
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(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 157575
Molecular Formular: C15H12O6
Molecular Mass: 288.25218
Monoisotopic Mass: 288.0633881
SMILES and InChIs

SMILES:
c1cc(ccc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O
Canonical SMILES:
Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
InChI:
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
InChIKey:
PADQINQHPQKXNL-LSDHHAIUSA-N

Cite this record

CBID:157575 http://www.chembase.cn/molecule-157575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(+)-dihydrokaempferol
Synonyms
Aromadendrol
Aromadendrin
(+)-Aromadendrol
(+)-Dihydrokaempferol
(2R,3R)-3,4′,5,7-Tetrahydroxyflavanone
(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Aromadendrin
Katuranin
Dihydrokaempferol
CAS Number
480-20-6
MDL Number
MFCD00189454
PubChem SID
162251712
PubChem CID
122850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 122850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.749666  H Acceptors
H Donor LogD (pH = 5.5) 2.1175299 
LogD (pH = 7.4) 1.9584209  Log P 2.1199496 
Molar Refractivity 72.628 cm3 Polarizability 27.950457 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
≥90.0% (HPLC) expand Show data source
98.5 expand Show data source
Grade
analytical standard expand Show data source
Impurities
≤10% residual solvents expand Show data source
≤5.0% water expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C15H12O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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