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530-14-3 molecular structure
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1-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

ChemBase ID: 128977
Molecular Formular: C14H18O7
Molecular Mass: 298.28852
Monoisotopic Mass: 298.10525292
SMILES and InChIs

SMILES:
CC(=O)c1ccc(cc1)OC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES:
OCC1OC(Oc2ccc(cc2)C(=O)C)C(C(C1O)O)O
InChI:
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3
InChIKey:
GOZCEKPKECLKNO-UHFFFAOYSA-N

Cite this record

CBID:128977 http://www.chembase.cn/molecule-128977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
IUPAC Traditional name
picein
Synonyms
L-picein
Ameliaroside
Picein
CAS Number
530-14-3
PubChem SID
162223279
PubChem CID
539591
92123
Chemspider ID
83169
Wikipedia Title
Picein

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200102  H Acceptors
H Donor LogD (pH = 5.5) -1.0407401 
LogD (pH = 7.4) -1.0407469  Log P -1.0407401 
Molar Refractivity 70.5861 cm3 Polarizability 28.37598 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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