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methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
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ChemBase ID:
158936
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Molecular Formular:
C15H19NO8
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Molecular Mass:
341.31326
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Monoisotopic Mass:
341.11106657
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)Oc1ccc(cc1)NC(=O)C)O)O)O
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)NC(=O)C)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C15H19NO8/c1-7(17)16-8-3-5-9(6-4-8)23-15-12(20)10(18)11(19)13(24-15)14(21)22-2/h3-6,10-13,15,18-20H,1-2H3,(H,16,17)/t10-,11-,12+,13-,15+/m0/s1
InChIKey:
PBCDFJAIFOUUBQ-DKBOKBLXSA-N
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Cite this record
CBID:158936 http://www.chembase.cn/molecule-158936.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
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IUPAC Traditional name
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methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
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Synonyms
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4-(Acetylamino)phenyl β-D-Glucopyranosiduronic Acid Methyl Ester
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Acetaminophen Glucuronide Methyl Ester
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4-Acetamidophenyl β-D-Glucuronic Acid Methyl Ester
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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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12.164854
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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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-0.8945087
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LogD (pH = 7.4)
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-0.8945161
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Log P
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-0.89450866
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Molar Refractivity
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79.6828 cm3
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Polarizability
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31.587362 Å3
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Polar Surface Area
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134.55 Å2
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Rotatable Bonds
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5
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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