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2-{[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
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ChemBase ID:
302305
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Molecular Formular:
C13H16O7
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Molecular Mass:
284.26194
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Monoisotopic Mass:
284.08960285
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SMILES and InChIs
SMILES:
c1ccc(c(c1)C=O)O[C@H]1C([C@@H]([C@@H](C(O1)CO)O)O)O
Canonical SMILES:
OCC1O[C@@H](Oc2ccccc2C=O)C([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9?,10-,11-,12?,13-/m1/s1
InChIKey:
BGOFCVIGEYGEOF-MICYEWLZSA-N
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Cite this record
CBID:302305 http://www.chembase.cn/molecule-302305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
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IUPAC Traditional name
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2-{[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
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Synonyms
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Salicylaldehyde-beta-D-glucopyranoside hydrate
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Helicin hydrate
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水杨醛葡糖甙 水合物
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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Merck Index
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.200111
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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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-0.88588536
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LogD (pH = 7.4)
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-0.88589215
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Log P
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-0.88588524
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Molar Refractivity
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66.7673 cm3
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Polarizability
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26.55922 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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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Optical Rotation
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-57 (c=1.5 in water)
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Show
data source
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TSCA Listed
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否
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent