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4049-38-1 molecular structure
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2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 154529
Molecular Formular: C15H12O6
Molecular Mass: 288.25218
Monoisotopic Mass: 288.0633881
SMILES and InChIs

SMILES:
c1cc(c(cc1C1CC(=O)c2c(cc(cc2O1)O)O)O)O
Canonical SMILES:
Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
InChI:
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
InChIKey:
SBHXYTNGIZCORC-UHFFFAOYSA-N

Cite this record

CBID:154529 http://www.chembase.cn/molecule-154529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
eriodictyol
Synonyms
3′,4′,5,7-Tetrahydroxyflavanone
(±)-Eriodictyol
CAS Number
4049-38-1
MDL Number
MFCD00017312
PubChem SID
162248668
PubChem CID
11095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 11095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.900138  H Acceptors
H Donor LogD (pH = 5.5) 2.5298297 
LogD (pH = 7.4) 2.4116447  Log P 2.5315428 
Molar Refractivity 73.2707 cm3 Polarizability 27.938951 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (HPLC) 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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INTERNET

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