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1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
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ChemBase ID:
159405
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Molecular Formular:
C14H18O7
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Molecular Mass:
298.28852
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Monoisotopic Mass:
298.10525292
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SMILES and InChIs
SMILES:
O1[C@@H](Oc2ccc(cc2)C(=O)C)[C@H]([C@H]([C@@H]([C@@H]1CO)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@H]([C@H]([C@@H]1O)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/t10-,11-,12+,13-,14-/m1/s1
InChIKey:
GOZCEKPKECLKNO-RKQHYHRCSA-N
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Cite this record
CBID:159405 http://www.chembase.cn/molecule-159405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
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IUPAC Traditional name
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Synonyms
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1-[4-(β-D-Glucopyranosyloxy)phenyl]ethanone
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Picein
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Ameliaroside
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Piceoside
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Salicinerein
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Salinigrin
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p-Hydroxyacetophenone-D-glucoside
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4-Acetylphenyl β-D-Glucopyranoside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.200102
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-1.0407401
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LogD (pH = 7.4)
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-1.0407469
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Log P
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-1.0407401
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Molar Refractivity
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70.5861 cm3
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Polarizability
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28.37598 Å3
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Polar Surface Area
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116.45 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent