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62218-08-0 molecular structure
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5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

ChemBase ID: 304136
Molecular Formular: C28H22O6
Molecular Mass: 454.47068
Monoisotopic Mass: 454.14163842
SMILES and InChIs

SMILES:
c12c(cc(cc1/C=C/c1ccc(cc1)O)O)O[C@H]([C@@H]2c1cc(cc(c1)O)O)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O
InChI:
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
InChIKey:
FQWLMRXWKZGLFI-YVYUXZJTSA-N

Cite this record

CBID:304136 http://www.chembase.cn/molecule-304136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
IUPAC Traditional name
epsilon-viniferin
Synonyms
epsilon-Viniferin
ε-Viniferin
CAS Number
62218-08-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00220
Data Source Data ID Price
BioBioPha
BBP00220 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.781728  H Acceptors
H Donor LogD (pH = 5.5) 5.960269 
LogD (pH = 7.4) 5.9426694  Log P 5.9604945 
Molar Refractivity 130.0395 cm3 Polarizability 49.257412 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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