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(2S,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
161556
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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:
O([C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
InChIKey:
UDTQUOJQGJBORK-XPORZQOISA-N
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Cite this record
CBID:161556 http://www.chembase.cn/molecule-161556.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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Benzyl Alcohol Glucuronide
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Benzyl β-D-Glucopyranosiduronic Acid
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Benzyl β-D-Glucopyranosiduronic Acid
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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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3.5002055
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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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-2.2361424
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LogD (pH = 7.4)
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-3.6199956
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Log P
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-0.24466506
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Molar Refractivity
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65.1546 cm3
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Polarizability
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26.42021 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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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent