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(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
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ChemBase ID:
127568
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Molecular Formular:
C13H16O10
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Molecular Mass:
332.26014
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Monoisotopic Mass:
332.07434671
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SMILES and InChIs
SMILES:
CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
Canonical SMILES:
CO[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13+/m0/s1
InChIKey:
KGHSLXLLBHRMML-VKISENBKSA-N
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Cite this record
CBID:127568 http://www.chembase.cn/molecule-127568.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
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IUPAC Traditional name
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(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
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Synonyms
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beta-Glucogallin
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1-Galloylglucose
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1-Galloyl-beta-glucose
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1-O-Galloyl-beta-D-glucose
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β-glucogallin
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Monogalloyl glucose
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Glucogallin
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.082612
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H Acceptors
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9
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H Donor
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6
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LogD (pH = 5.5)
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-0.43982252
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LogD (pH = 7.4)
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-0.51992327
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Log P
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-0.43869784
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Molar Refractivity
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71.5067 cm3
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Polarizability
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28.692923 Å3
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Polar Surface Area
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166.14 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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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent